# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_aaaaa
_database_code_depnum_ccdc_archive 'CCDC 2189240'
loop_
_audit_author_name
_audit_author_address
'Zi-Xiu Zixiu'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C49 H65 Cl Eu2 N3 O7.5 S4, C45 H56 Cl Eu2 N O8.5 S4, 2(C H4 O), 0.33[CH3OH]'
_chemical_formula_sum            'C96 H129 Cl2 Eu4 N4 O18 S8'
_chemical_formula_weight         2562.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2472(3)
_cell_length_b                   20.8833(5)
_cell_length_c                   22.7770(5)
_cell_angle_alpha                69.3320(10)
_cell_angle_beta                 83.0420(10)
_cell_angle_gamma                86.5600(10)
_cell_volume                     5409.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.635
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8538.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            114643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      200.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21857
_reflns_number_total             24852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         24852
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+14.0948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O14-H14
 0.87 with sigma of 0.01
 C49-H14
 1.905392 with sigma of 0.02
 Eu3-H14
 2.930138 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C24(H24), C36(H36), C38(H38), C40(H40), C44(H44),
 C46(H46), C48(H48), C56(H56), C68(H68), C70(H70), C76(H76), C84(H84), C86(H86),
  C92(H92), C96(H96), C51(H51), C53(H53), C31(H31), C33(H33)
4.c Tetrahedral OH refined with riding coordinates:
 O9(H9)
4.d Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C49(H49A,H49B,H49C), C27(H27A,H27B,H27C), C57(H57A,H57B,
 H57C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C), C67(H67A,
 H67B,H67C), C17(H17A,H17B,H17C), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C),
 C9(H9A,H9B,H9C), C73(H73A,H73B,H73C), C37(H37A,H37B,H37C), C75(H75A,H75B,H75C),
  C19(H19A,H19B,H19C), C77(H77A,H77B,H77C), C39(H39A,H39B,H39C), C79(H79A,H79B,
 H79C), C5(H5A,H5B,H5C), C81(H81A,H81B,H81C), C41(H41A,H41B,H41C), C83(H83A,
 H83B,H83C), C21(H21A,H21B,H21C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C),
 C11(H11A,H11B,H11C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C23(H23A,H23B,
 H23C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C)
4.e Idealised tetrahedral OH refined as rotating group:
 O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 1.21172(2) 0.97654(2) 0.48271(2) 0.01770(5) Uani 1 1 d . . . . .
Eu4 Eu 0.99135(2) 0.91011(2) 0.60523(2) 0.01709(5) Uani 1 1 d . . . . .
Eu2 Eu 0.69819(2) 0.51208(2) 1.01849(2) 0.01907(5) Uani 1 1 d . . . . .
Eu3 Eu 0.47043(2) 0.40714(2) 1.10762(2) 0.01852(5) Uani 1 1 d D . . . .
S1 S 0.64408(9) 0.94427(6) 0.47644(5) 0.0250(2) Uani 1 1 d . . . . .
S4 S 1.27999(9) 0.87262(6) 0.42627(5) 0.0240(2) Uani 1 1 d . . . . .
S6 S 0.94716(9) 0.76848(6) 0.61780(5) 0.0240(2) Uani 1 1 d . . . . .
S8 S 0.48382(10) 0.73465(6) 0.88689(5) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.38878(9) 0.44868(6) 1.21527(5) 0.0253(2) Uani 1 1 d . . . . .
S5 S 0.13254(9) 0.57402(6) 1.02141(5) 0.0263(2) Uani 1 1 d . . . . .
S3 S 0.74020(9) 0.60895(6) 1.08043(5) 0.0256(2) Uani 1 1 d . . . . .
S7 S 0.97672(9) 1.04969(6) 0.28581(5) 0.0233(2) Uani 1 1 d . . . . .
Cl0D Cl 1.38797(11) 1.01745(8) 0.39255(7) 0.0415(3) Uani 1 1 d . . . . .
Cl0E Cl 0.58313(11) 0.33887(7) 1.20797(6) 0.0369(3) Uani 1 1 d . . . . .
O1 O 1.1016(3) 0.87587(15) 0.52876(14) 0.0222(6) Uani 1 1 d . . . . .
O4 O 0.3192(3) 0.48529(16) 1.08488(15) 0.0246(6) Uani 1 1 d . . . . .
O6 O 0.5694(3) 0.50082(16) 1.10822(14) 0.0243(6) Uani 1 1 d . . . . .
O8 O 0.3567(3) 0.60390(16) 0.94796(15) 0.0246(6) Uani 1 1 d . . . . .
O10 O 0.8528(3) 1.02009(16) 0.41544(14) 0.0233(6) Uani 1 1 d . . . . .
O12 O 0.6126(3) 0.61950(16) 0.97104(15) 0.0243(6) Uani 1 1 d . . . . .
O14 O 0.3135(3) 0.33902(18) 1.16568(16) 0.0328(8) Uani 1 1 d D . . . .
H14 H 0.256(2) 0.342(3) 1.1461(12) 0.049 Uiso 1 1 d D U . . .
O16 O 1.1185(3) 0.99300(16) 0.39327(14) 0.0234(6) Uani 1 1 d . . . . .
O18 O 0.8360(3) 0.90478(15) 0.55537(15) 0.0230(6) Uani 1 1 d . . . . .
O19 O 0.500000 0.500000 1.000000 0.0265(9) Uani 1 2 d S . P . .
O5 O 1.3289(3) 0.89647(18) 0.54546(16) 0.0320(7) Uani 1 1 d . . . . .
O11 O 0.8509(3) 0.5778(2) 0.9638(2) 0.0398(9) Uani 1 1 d . . . . .
O3 O 0.8654(3) 0.85604(18) 0.69736(17) 0.0358(8) Uani 1 1 d . . . . .
O13 O 1.1149(3) 0.83355(18) 0.66990(16) 0.0321(8) Uani 1 1 d . . . . .
O7 O 1.000000 1.000000 0.500000 0.0271(10) Uani 1 2 d S . P . .
C1 C 1.1168(4) 0.8149(2) 0.5226(2) 0.0218(8) Uani 1 1 d . . . . .
O15 O 0.8069(3) 0.4604(2) 1.10397(17) 0.0370(8) Uani 1 1 d . . . . .
C4 C 1.0536(4) 0.7581(2) 0.5608(2) 0.0246(9) Uani 1 1 d . . . . .
C6 C 1.1952(4) 0.8036(2) 0.4767(2) 0.0249(9) Uani 1 1 d . . . . .
C8 C 0.1624(4) 0.5540(2) 1.1008(2) 0.0242(9) Uani 1 1 d . . . . .
N1 N 1.4269(4) 0.8186(2) 0.6166(2) 0.0345(10) Uani 1 1 d . . . . .
C10 C 1.2121(4) 0.7392(2) 0.4712(2) 0.0304(10) Uani 1 1 d . . . . .
H10 H 1.267127 0.733620 0.440087 0.036 Uiso 1 1 calc R U . . .
O2 O 0.8603(4) 0.6760(3) 0.8839(2) 0.0640(14) Uani 1 1 d . . . . .
C12 C 0.3021(4) 0.6590(2) 0.9525(2) 0.0250(9) Uani 1 1 d . . . . .
C14 C 0.1955(4) 0.6552(2) 0.9850(2) 0.0267(9) Uani 1 1 d . . . . .
C16 C 0.6992(4) 0.8604(2) 0.5135(2) 0.0263(9) Uani 1 1 d . . . . .
C18 C 1.0719(4) 0.6942(2) 0.5547(2) 0.0317(10) Uani 1 1 d . . . . .
H18 H 1.029088 0.656809 0.582276 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5602(4) 0.7372(2) 0.9478(2) 0.0252(9) Uani 1 1 d . . . . .
C22 C 0.2536(4) 0.5121(2) 1.1218(2) 0.0235(9) Uani 1 1 d . . . . .
C24 C 0.5620(4) 0.7973(3) 0.9602(2) 0.0315(10) Uani 1 1 d . . . . .
H24 H 0.522486 0.836172 0.935700 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6725(4) 0.6828(2) 1.0308(2) 0.0268(9) Uani 1 1 d . . . . .
N4 N 0.7428(4) 0.8765(3) 0.7725(2) 0.0491(12) Uani 1 1 d . . . . .
C28 C 0.6153(4) 0.6769(2) 0.9824(2) 0.0246(9) Uani 1 1 d . . . . .
C30 C 0.7896(4) 0.8521(2) 0.5489(2) 0.0244(9) Uani 1 1 d . . . . .
C32 C 1.2080(4) 0.9056(2) 0.3576(2) 0.0235(9) Uani 1 1 d . . . . .
C34 C 0.3477(4) 0.7250(2) 0.9260(2) 0.0259(9) Uani 1 1 d . . . . .
C36 C 0.0946(4) 0.5820(3) 1.1395(2) 0.0320(10) Uani 1 1 d . . . . .
H36 H 0.032399 0.609002 1.123498 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6528(4) 0.8043(3) 0.5065(2) 0.0311(10) Uani 1 1 d . . . . .
H38 H 0.591686 0.811984 0.482682 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2888(4) 0.7828(3) 0.9308(2) 0.0298(10) Uani 1 1 d . . . . .
H40 H 0.321560 0.826422 0.911412 0.036 Uiso 1 1 calc R U . . .
C42 C 0.2745(4) 0.5008(2) 1.1844(2) 0.0249(9) Uani 1 1 d . . . . .
C44 C 0.1385(4) 0.7137(3) 0.9892(2) 0.0315(10) Uani 1 1 d . . . . .
H44 H 0.066319 0.708941 1.010712 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6745(4) 0.7437(3) 1.0424(2) 0.0322(10) Uani 1 1 d . . . . .
H46 H 0.714185 0.745066 1.075225 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0984(4) 0.9518(3) 0.2510(2) 0.0289(10) Uani 1 1 d . . . . .
H48 H 1.060055 0.968178 0.214569 0.035 Uiso 1 1 calc R U . . .
C50 C 0.1830(4) 0.7785(3) 0.9633(2) 0.0306(10) Uani 1 1 d . . . . .
C52 C 0.6408(4) 0.5800(2) 1.1481(2) 0.0255(9) Uani 1 1 d . . . . .
C54 C 1.1508(5) 0.6830(3) 0.5097(3) 0.0357(11) Uani 1 1 d . . . . .
C56 C 0.2062(4) 0.5298(3) 1.2226(2) 0.0293(10) Uani 1 1 d . . . . .
H56 H 0.222077 0.520832 1.264599 0.035 Uiso 1 1 calc R U . . .
C58 C 1.1339(4) 0.9615(2) 0.3512(2) 0.0228(9) Uani 1 1 d . . . . .
C60 C 0.4892(4) 0.5104(2) 1.2061(2) 0.0245(9) Uani 1 1 d . . . . .
C62 C 1.0774(4) 0.9823(2) 0.2966(2) 0.0235(9) Uani 1 1 d . . . . .
C64 C 0.1155(4) 0.5716(3) 1.2011(2) 0.0335(11) Uani 1 1 d . . . . .
C66 C 0.8284(4) 0.7844(2) 0.5753(2) 0.0254(9) Uani 1 1 d . . . . .
C68 C 1.4060(4) 0.8818(3) 0.5794(2) 0.0294(10) Uani 1 1 d . . . . .
H68 H 1.451468 0.917470 0.578482 0.035 Uiso 1 1 calc R U . . .
N2 N 1.1617(4) 0.7796(2) 0.7694(2) 0.0378(10) Uani 1 1 d . . . . .
C70 C 0.8828(5) 0.6328(4) 0.9348(3) 0.0471(15) Uani 1 1 d . . . . .
H70 H 0.936380 0.647390 0.954023 0.057 Uiso 1 1 calc R U . . .
C72 C 0.7040(4) 0.9623(2) 0.3972(2) 0.0263(9) Uani 1 1 d . . . . .
C74 C 1.1738(4) 0.8980(3) 0.2572(2) 0.0313(10) Uani 1 1 d . . . . .
N3 N 0.9043(5) 0.4268(3) 1.1882(3) 0.0579(15) Uani 1 1 d . . . . .
C76 C 1.2271(4) 0.8756(2) 0.3114(2) 0.0282(10) Uani 1 1 d . . . . .
H76 H 1.278435 0.838456 0.317283 0.034 Uiso 1 1 calc R U . . .
C78 C 0.6926(4) 0.7381(3) 0.5327(3) 0.0340(11) Uani 1 1 d . . . . .
C80 C 0.6195(4) 0.8031(3) 1.0070(3) 0.0327(11) Uani 1 1 d . . . . .
C82 C 0.8041(4) 0.9969(2) 0.3778(2) 0.0225(9) Uani 1 1 d . . . . .
C84 C 0.7807(4) 0.7292(3) 0.5682(2) 0.0322(10) Uani 1 1 d . . . . .
H84 H 0.809022 0.684309 0.588025 0.039 Uiso 1 1 calc R U . . .
C86 C 0.4886(4) 0.5397(3) 1.2529(2) 0.0305(10) Uani 1 1 d . . . . .
H86 H 0.435649 0.525126 1.288812 0.037 Uiso 1 1 calc R U . . .
C88 C 0.5677(4) 0.5293(2) 1.1522(2) 0.0242(9) Uani 1 1 d . . . . .
C90 C 0.8503(4) 1.0055(2) 0.3154(2) 0.0248(9) Uani 1 1 d . . . . .
C92 C 0.6514(4) 0.9403(3) 0.3565(2) 0.0346(11) Uani 1 1 d . . . . .
H92 H 0.582546 0.918431 0.371232 0.042 Uiso 1 1 calc R U . . .
C94 C 1.5198(5) 0.8030(3) 0.6537(3) 0.0449(14) Uani 1 1 d . . . . .
H94A H 1.562845 0.844380 0.643359 0.067 Uiso 1 1 calc R U . . .
H94B H 1.566307 0.767368 0.644116 0.067 Uiso 1 1 calc R U . . .
H94C H 1.492939 0.786795 0.698730 0.067 Uiso 1 1 calc R U . . .
C96 C 0.6389(4) 0.6088(3) 1.1947(2) 0.0308(10) Uani 1 1 d . . . . .
H96 H 0.691023 0.642682 1.189898 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5627(4) 0.5894(3) 1.2483(2) 0.0313(10) Uani 1 1 d . . . . .
C49 C 0.2910(5) 0.2942(3) 1.2297(3) 0.0479(15) Uani 1 1 d D . . . .
H49A H 0.226204 0.267028 1.233456 0.072 Uiso 1 1 calc R U . . .
H49B H 0.276746 0.321261 1.257310 0.072 Uiso 1 1 calc R U . . .
H49C H 0.354464 0.263497 1.242015 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6974(5) 0.9498(3) 0.2952(3) 0.0398(13) Uani 1 1 d . . . . .
C51 C 0.7979(4) 0.9828(3) 0.2757(2) 0.0337(11) Uani 1 1 d . . . . .
H51 H 0.831687 0.990059 0.234133 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1193(5) 0.8431(3) 0.9667(3) 0.0445(14) Uani 1 1 d . . . . .
C53 C 0.7791(5) 0.8813(3) 0.7135(3) 0.0417(13) Uani 1 1 d . . . . .
H53 H 0.734436 0.906309 0.681288 0.050 Uiso 1 1 calc R U . . .
C27 C 1.2566(5) 0.8210(3) 0.7591(3) 0.0450(14) Uani 1 1 d . . . . .
H27A H 1.245806 0.848884 0.786183 0.067 Uiso 1 1 calc R U . . .
H27B H 1.266919 0.851019 0.714795 0.067 Uiso 1 1 calc R U . . .
H27C H 1.321882 0.791353 0.769406 0.067 Uiso 1 1 calc R U . . .
C55 C 0.6445(5) 0.6762(3) 0.5244(3) 0.0469(15) Uani 1 1 d . . . . .
C7 C 0.6186(5) 0.8688(3) 1.0222(3) 0.0453(14) Uani 1 1 d . . . . .
C57 C 1.3582(5) 0.7625(3) 0.6206(3) 0.0452(14) Uani 1 1 d . . . . .
H57A H 1.281613 0.778654 0.617432 0.068 Uiso 1 1 calc R U . . .
H57B H 1.363482 0.725315 0.661105 0.068 Uiso 1 1 calc R U . . .
H57C H 1.383225 0.745739 0.586040 0.068 Uiso 1 1 calc R U . . .
C29 C 0.0444(5) 0.6044(3) 1.2437(3) 0.0493(15) Uani 1 1 d . . . . .
C59 C 0.5583(5) 0.6215(3) 1.3002(3) 0.0430(13) Uani 1 1 d . . . . .
C15 C 0.8086(7) 0.8410(4) 0.8256(3) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.874777 0.820385 0.810236 0.105 Uiso 1 1 calc R U . . .
H15B H 0.764619 0.805155 0.858123 0.105 Uiso 1 1 calc R U . . .
H15C H 0.830092 0.874052 0.843624 0.105 Uiso 1 1 calc R U . . .
C61 C 1.1957(5) 0.8680(3) 0.2046(3) 0.0430(13) Uani 1 1 d . . . . .
C31 C 0.8963(5) 0.4504(3) 1.1257(3) 0.0489(14) Uani 1 1 d . . . . .
H31 H 0.961835 0.459581 1.097409 0.059 Uiso 1 1 calc R U . . .
C63 C 1.1696(6) 0.6123(4) 0.5042(3) 0.0523(15) Uani 1 1 d . U . . .
C2 C 1.1355(5) 0.7271(3) 0.8302(3) 0.0471(14) Uani 1 1 d . . . . .
H2A H 1.194561 0.692291 0.838212 0.071 Uiso 1 1 calc R U . . .
H2B H 1.066181 0.705756 0.830499 0.071 Uiso 1 1 calc R U . . .
H2C H 1.127866 0.747598 0.863144 0.071 Uiso 1 1 calc R U . . .
C65 C 1.2763(7) 0.8074(4) 0.2208(4) 0.063(2) Uani 1 1 d . . . . .
H65A H 1.243088 0.769508 0.256657 0.095 Uiso 1 1 calc R U . . .
H65B H 1.343954 0.820953 0.231877 0.095 Uiso 1 1 calc R U . . .
H65C H 1.293567 0.792742 0.184259 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0976(5) 0.7908(3) 0.7231(3) 0.0373(12) Uani 1 1 d . . . . .
H33 H 1.034024 0.763677 0.731972 0.045 Uiso 1 1 calc R U . . .
C67 C 0.6405(7) 0.9109(5) 0.7850(4) 0.081(3) Uani 1 1 d . . . . .
H67A H 0.654457 0.942241 0.806603 0.121 Uiso 1 1 calc R U . . .
H67B H 0.587070 0.876791 0.811788 0.121 Uiso 1 1 calc R U . . .
H67C H 0.611003 0.936868 0.745040 0.121 Uiso 1 1 calc R U . . .
C17 C 1.0120(6) 0.4097(4) 1.2109(4) 0.070(2) Uani 1 1 d . . . . .
H17A H 1.067657 0.412922 1.175318 0.105 Uiso 1 1 calc R U . . .
H17B H 1.011757 0.362935 1.241612 0.105 Uiso 1 1 calc R U . . .
H17C H 1.029060 0.441718 1.231131 0.105 Uiso 1 1 calc R U . . .
O17 O 0.3738(8) 0.6848(5) 1.1103(5) 0.133(3) Uani 1 1 d . . . . .
H17 H 0.397458 0.680039 1.144761 0.199 Uiso 1 1 calc R U . . .
C69 C 0.5527(7) 0.6965(4) 0.4815(4) 0.067(2) Uani 1 1 d . . . . .
H69A H 0.582364 0.725201 0.439008 0.101 Uiso 1 1 calc R U . . .
H69B H 0.495256 0.722136 0.498243 0.101 Uiso 1 1 calc R U . . .
H69C H 0.521295 0.655235 0.479735 0.101 Uiso 1 1 calc R U . . .
C35 C 0.2972(8) 0.7338(5) 1.0983(5) 0.096(4) Uani 1 1 d . . . . .
H35A H 0.278407 0.744556 1.055147 0.144 Uiso 1 1 calc R U . . .
H35B H 0.325025 0.774781 1.102506 0.144 Uiso 1 1 calc R U . . .
H35C H 0.231469 0.718253 1.128189 0.144 Uiso 1 1 calc R U . . .
C71 C 0.6425(6) 0.9258(5) 0.2499(3) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.0320(8) 0.8251(4) 1.0215(5) 0.095(3) Uani 1 1 d . . . . .
H9A H 0.064328 0.796955 1.059881 0.143 Uiso 1 1 calc R U . . .
H9B H -0.025734 0.799481 1.013694 0.143 Uiso 1 1 calc R U . . .
H9C H 0.000075 0.867150 1.026821 0.143 Uiso 1 1 calc R U . . .
C73 C 0.7347(8) 0.6389(5) 0.4965(5) 0.090(3) Uani 1 1 d . . . . .
H73A H 0.705180 0.597152 0.494585 0.135 Uiso 1 1 calc R U . . .
H73B H 0.795376 0.626808 0.523002 0.135 Uiso 1 1 calc R U . . .
H73C H 0.761637 0.668680 0.453804 0.135 Uiso 1 1 calc R U . . .
C37 C -0.0284(8) 0.6615(5) 1.2069(4) 0.087(3) Uani 1 1 d . . . . .
H37A H -0.066829 0.683882 1.234933 0.130 Uiso 1 1 calc R U . . .
H37B H -0.082386 0.642753 1.189157 0.130 Uiso 1 1 calc R U . . .
H37C H 0.016651 0.694997 1.172564 0.130 Uiso 1 1 calc R U . . .
C75 C 1.0876(7) 0.8465(4) 0.1906(4) 0.069(2) Uani 1 1 d . . . . .
H75A H 1.102057 0.828144 0.156282 0.103 Uiso 1 1 calc R U . . .
H75B H 1.037705 0.886334 0.178095 0.103 Uiso 1 1 calc R U . . .
H75C H 1.053700 0.811273 0.228508 0.103 Uiso 1 1 calc R U . . .
C19 C 0.1976(8) 0.8896(4) 0.9802(6) 0.097(3) Uani 1 1 d . . . . .
H19A H 0.156087 0.928837 0.986184 0.146 Uiso 1 1 calc R U . . .
H19B H 0.254716 0.905896 0.944562 0.146 Uiso 1 1 calc R U . . .
H19C H 0.231995 0.863783 1.018561 0.146 Uiso 1 1 calc R U . . .
C77 C 0.5980(7) 0.6266(4) 0.5888(4) 0.073(2) Uani 1 1 d . . . . .
H77A H 0.541734 0.650428 0.608398 0.109 Uiso 1 1 calc R U . . .
H77B H 0.657370 0.610006 0.616015 0.109 Uiso 1 1 calc R U . . .
H77C H 0.564968 0.587798 0.583324 0.109 Uiso 1 1 calc R U . . .
C39 C 0.5337(9) 0.8909(6) 0.2803(5) 0.098(3) Uani 1 1 d . U . . .
H39A H 0.547955 0.846939 0.313143 0.148 Uiso 1 1 calc R U . . .
H39B H 0.495292 0.883242 0.248176 0.148 Uiso 1 1 calc R U . . .
H39C H 0.488011 0.920222 0.299291 0.148 Uiso 1 1 calc R U . . .
C79 C 1.2484(8) 0.9234(4) 0.1444(3) 0.071(2) Uani 1 1 d . . . . .
H79A H 1.312872 0.941681 0.154306 0.106 Uiso 1 1 calc R U . . .
H79B H 1.194723 0.960452 0.128756 0.106 Uiso 1 1 calc R U . . .
H79C H 1.271115 0.903051 0.111958 0.106 Uiso 1 1 calc R U . . .
O9 O 0.9271(8) 0.8140(6) 0.3973(6) 0.176(5) Uani 1 1 d . . . . .
H9 H 0.968026 0.845056 0.372244 0.263 Uiso 1 1 calc R U . . .
C5 C 0.8093(7) 0.4182(6) 1.2344(5) 0.090(3) Uani 1 1 d . . . . .
H5A H 0.797436 0.459635 1.245456 0.136 Uiso 1 1 calc R U . . .
H5B H 0.821752 0.378907 1.272366 0.136 Uiso 1 1 calc R U . . .
H5C H 0.744358 0.410424 1.216803 0.136 Uiso 1 1 calc R U . . .
C81 C 0.5750(13) 0.9303(4) 0.9690(5) 0.132(6) Uani 1 1 d . . . . .
H81A H 0.577229 0.971907 0.979403 0.199 Uiso 1 1 calc R U . . .
H81B H 0.499040 0.922097 0.964518 0.199 Uiso 1 1 calc R U . . .
H81C H 0.621091 0.936067 0.929237 0.199 Uiso 1 1 calc R U . . .
C41 C 0.7301(8) 0.8830(6) 1.0349(8) 0.145(7) Uani 1 1 d . . . . .
H41A H 0.782671 0.888023 0.997558 0.218 Uiso 1 1 calc R U . . .
H41B H 0.753836 0.844954 1.070937 0.218 Uiso 1 1 calc R U . . .
H41C H 0.726839 0.925385 1.044392 0.218 Uiso 1 1 calc R U . . .
C83 C 0.1219(9) 0.6422(7) 1.2697(6) 0.123(5) Uani 1 1 d . . . . .
H83A H 0.182640 0.662254 1.237267 0.184 Uiso 1 1 calc R U . . .
H83B H 0.151480 0.609488 1.307196 0.184 Uiso 1 1 calc R U . . .
H83C H 0.080304 0.678491 1.280957 0.184 Uiso 1 1 calc R U . . .
C21 C 0.5388(9) 0.8610(5) 1.0808(6) 0.107(4) Uani 1 1 d . . . . .
H21A H 0.538985 0.902413 1.091579 0.160 Uiso 1 1 calc R U . . .
H21B H 0.561344 0.821442 1.116047 0.160 Uiso 1 1 calc R U . . .
H21C H 0.464556 0.853924 1.072535 0.160 Uiso 1 1 calc R U . . .
C85 C 0.6135(10) 0.9889(7) 0.1950(5) 0.132(5) Uani 1 1 d . . . . .
H85A H 0.564657 1.019359 0.210961 0.198 Uiso 1 1 calc R U . . .
H85B H 0.576317 0.974960 0.165781 0.198 Uiso 1 1 calc R U . . .
H85C H 0.680952 1.013043 0.172767 0.198 Uiso 1 1 calc R U . . .
C43 C 0.7193(10) 0.8801(8) 0.2241(7) 0.153(7) Uani 1 1 d . . . . .
H43A H 0.794450 0.896986 0.216958 0.230 Uiso 1 1 d R U . . .
H43B H 0.696261 0.881036 0.184058 0.230 Uiso 1 1 d R U . . .
H43C H 0.717090 0.832976 0.254208 0.230 Uiso 1 1 d R U . . .
C87 C -0.0210(13) 0.5510(5) 1.2945(6) 0.185(9) Uani 1 1 d . . . . .
H87A H -0.062963 0.571544 1.323087 0.278 Uiso 1 1 calc R U . . .
H87B H 0.028512 0.515083 1.318233 0.278 Uiso 1 1 calc R U . . .
H87C H -0.071837 0.531055 1.275927 0.278 Uiso 1 1 calc R U . . .
C11 C 1.0709(11) 0.5690(7) 0.5237(7) 0.135(5) Uani 1 1 d . U . . .
H11A H 1.023640 0.582552 0.489397 0.203 Uiso 1 1 calc R U . . .
H11B H 1.030209 0.574908 0.561315 0.203 Uiso 1 1 calc R U . . .
H11C H 1.093539 0.520869 0.533407 0.203 Uiso 1 1 calc R U . . .
C89 C 0.0728(12) 0.8794(6) 0.9058(5) 0.140(6) Uani 1 1 d . . . . .
H89A H 0.009886 0.854121 0.903017 0.211 Uiso 1 1 calc R U . . .
H89B H 0.129252 0.882214 0.870667 0.211 Uiso 1 1 calc R U . . .
H89C H 0.048652 0.925611 0.903819 0.211 Uiso 1 1 calc R U . . .
C45 C 0.907(2) 0.7733(11) 0.3705(9) 0.31(2) Uani 1 1 d . . . . .
H45A H 0.938161 0.790184 0.326247 0.466 Uiso 1 1 d R U . . .
H45B H 0.826951 0.769714 0.372787 0.466 Uiso 1 1 d R U . . .
H45C H 0.938881 0.728124 0.392137 0.466 Uiso 1 1 d R U . . .
C91 C 1.2335(14) 0.6128(8) 0.4456(8) 0.166(6) Uani 1 1 d . U . . .
H91A H 1.234732 0.566902 0.443037 0.248 Uiso 1 1 calc R U . . .
H91B H 1.308891 0.626607 0.444797 0.248 Uiso 1 1 calc R U . . .
H91C H 1.199706 0.645325 0.409556 0.248 Uiso 1 1 calc R U . . .
C23 C 0.6483(13) 0.6705(8) 1.2897(8) 0.156(6) Uani 1 1 d . U . . .
H23A H 0.631302 0.714054 1.257048 0.235 Uiso 1 1 calc R U . . .
H23B H 0.717808 0.651534 1.276140 0.235 Uiso 1 1 calc R U . . .
H23C H 0.654957 0.678294 1.329132 0.235 Uiso 1 1 calc R U . . .
C93 C 0.4583(14) 0.6612(10) 1.3005(9) 0.245(13) Uani 1 1 d . . . . .
H93A H 0.432326 0.657780 1.343927 0.367 Uiso 1 1 calc R U . . .
H93B H 0.402093 0.643669 1.283214 0.367 Uiso 1 1 calc R U . . .
H93C H 0.472233 0.709199 1.274665 0.367 Uiso 1 1 calc R U . . .
C47 C 0.554(2) 0.5687(6) 1.3624(5) 0.250(13) Uani 1 1 d . . . . .
H47A H 0.629205 0.553005 1.372361 0.375 Uiso 1 1 d R U . . .
H47B H 0.512125 0.529994 1.363001 0.375 Uiso 1 1 d R U . . .
H47C H 0.518715 0.587525 1.393821 0.375 Uiso 1 1 d R U . . .
C95 C 1.2434(16) 0.5741(10) 0.5554(9) 0.208(9) Uani 1 1 d . U . . .
H95A H 1.228509 0.524994 0.570372 0.312 Uiso 1 1 calc R U . . .
H95B H 1.228339 0.590969 0.590669 0.312 Uiso 1 1 calc R U . . .
H95C H 1.320649 0.581693 0.538056 0.312 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu4 3.5900(3) . ?
Eu1 Eu4 3.5992(3) 2_776 ?
Eu1 S1 2.9250(11) 2_776 ?
Eu1 S4 2.9244(11) . ?
Eu1 Cl0D 2.7414(14) . ?
Eu1 O1 2.404(3) . ?
Eu1 O10 2.382(3) 2_776 ?
Eu1 O16 2.365(3) . ?
Eu1 O18 2.381(3) 2_776 ?
Eu1 O5 2.328(3) . ?
Eu1 O7 2.6182(2) . ?
Eu4 S6 2.9463(11) . ?
Eu4 S7 2.9602(11) 2_776 ?
Eu4 O1 2.359(3) . ?
Eu4 O10 2.371(3) 2_776 ?
Eu4 O16 2.370(3) 2_776 ?
Eu4 O18 2.358(3) . ?
Eu4 O3 2.410(3) . ?
Eu4 O13 2.367(3) . ?
Eu4 O7 2.4629(2) . ?
Eu2 Eu3 3.5953(3) . ?
Eu2 Eu3 3.6000(3) 2_667 ?
Eu2 S5 2.9336(12) 2_667 ?
Eu2 S3 2.9432(11) . ?
Eu2 O4 2.371(3) 2_667 ?
Eu2 O6 2.376(3) . ?
Eu2 O8 2.380(3) 2_667 ?
Eu2 O12 2.362(3) . ?
Eu2 O19 2.5552(2) . ?
Eu2 O11 2.339(4) . ?
Eu2 O15 2.388(3) . ?
Eu3 S8 2.9418(12) 2_667 ?
Eu3 S2 2.9270(11) . ?
Eu3 Cl0E 2.7184(12) . ?
Eu3 O4 2.374(3) . ?
Eu3 O6 2.367(3) . ?
Eu3 O8 2.374(3) 2_667 ?
Eu3 O12 2.401(3) 2_667 ?
Eu3 O14 2.418(3) . ?
Eu3 O19 2.5326(2) . ?
S1 C16 1.785(5) . ?
S1 C72 1.781(5) . ?
S4 C6 1.788(5) . ?
S4 C32 1.788(5) . ?
S6 C4 1.785(5) . ?
S6 C66 1.793(5) . ?
S8 C20 1.781(5) . ?
S8 C34 1.780(5) . ?
S2 C42 1.776(5) . ?
S2 C60 1.775(5) . ?
S5 C8 1.786(5) . ?
S5 C14 1.779(5) . ?
S3 C26 1.786(5) . ?
S3 C52 1.789(5) . ?
S7 C62 1.784(5) . ?
S7 C90 1.784(5) . ?
O1 C1 1.329(5) . ?
O4 C22 1.334(5) . ?
O6 C88 1.330(5) . ?
O8 C12 1.326(5) . ?
O10 C82 1.333(5) . ?
O12 C28 1.316(5) . ?
O14 H14 0.871(9) . ?
O14 C49 1.431(6) . ?
O16 C58 1.331(5) . ?
O18 C30 1.328(5) . ?
O5 C68 1.248(6) . ?
O11 C70 1.167(8) . ?
O3 C53 1.228(7) . ?
O13 C33 1.227(6) . ?
C1 C4 1.407(6) . ?
C1 C6 1.405(6) . ?
O15 C31 1.232(7) . ?
C4 C18 1.392(7) . ?
C6 C10 1.397(6) . ?
C8 C22 1.399(6) . ?
C8 C36 1.390(6) . ?
N1 C68 1.322(6) . ?
N1 C94 1.452(6) . ?
N1 C57 1.453(7) . ?
C10 H10 0.9500 . ?
C10 C54 1.389(7) . ?
O2 C70 1.242(7) . ?
C12 C14 1.414(7) . ?
C12 C34 1.413(7) . ?
C14 C44 1.397(7) . ?
C16 C30 1.415(6) . ?
C16 C38 1.398(6) . ?
C18 H18 0.9500 . ?
C18 C54 1.394(7) . ?
C20 C24 1.382(7) . ?
C20 C28 1.410(6) . ?
C22 C42 1.415(6) . ?
C24 H24 0.9500 . ?
C24 C80 1.390(7) . ?
C26 C28 1.419(6) . ?
C26 C46 1.388(7) . ?
N4 C53 1.334(8) . ?
N4 C15 1.482(9) . ?
N4 C67 1.455(9) . ?
C30 C66 1.406(6) . ?
C32 C58 1.411(6) . ?
C32 C76 1.395(6) . ?
C34 C40 1.399(6) . ?
C36 H36 0.9500 . ?
C36 C64 1.395(7) . ?
C38 H38 0.9500 . ?
C38 C78 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C50 1.403(7) . ?
C42 C56 1.399(6) . ?
C44 H44 0.9500 . ?
C44 C50 1.387(7) . ?
C46 H46 0.9500 . ?
C46 C80 1.404(7) . ?
C48 H48 0.9500 . ?
C48 C62 1.390(6) . ?
C48 C74 1.389(7) . ?
C50 C13 1.538(7) . ?
C52 C88 1.399(6) . ?
C52 C96 1.390(6) . ?
C54 C63 1.526(8) . ?
C56 H56 0.9500 . ?
C56 C64 1.395(7) . ?
C58 C62 1.417(6) . ?
C60 C86 1.403(6) . ?
C60 C88 1.416(6) . ?
C64 C29 1.537(7) . ?
C66 C84 1.391(7) . ?
C68 H68 0.9500 . ?
N2 C27 1.438(8) . ?
N2 C2 1.444(7) . ?
N2 C33 1.337(7) . ?
C70 H70 0.9500 . ?
C72 C82 1.403(6) . ?
C72 C92 1.400(6) . ?
C74 C76 1.386(7) . ?
C74 C61 1.526(7) . ?
N3 C31 1.346(8) . ?
N3 C17 1.452(9) . ?
N3 C5 1.445(11) . ?
C76 H76 0.9500 . ?
C78 C84 1.391(7) . ?
C78 C55 1.532(7) . ?
C80 C7 1.528(7) . ?
C82 C90 1.418(6) . ?
C84 H84 0.9500 . ?
C86 H86 0.9500 . ?
C86 C3 1.388(7) . ?
C90 C51 1.390(6) . ?
C92 H92 0.9500 . ?
C92 C25 1.393(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 H96 0.9500 . ?
C96 C3 1.395(7) . ?
C3 C59 1.545(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 C51 1.393(7) . ?
C25 C71 1.529(7) . ?
C51 H51 0.9500 . ?
C13 C9 1.497(10) . ?
C13 C19 1.534(11) . ?
C13 C89 1.489(10) . ?
C53 H53 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 C69 1.521(9) . ?
C55 C73 1.518(11) . ?
C55 C77 1.532(10) . ?
C7 C81 1.543(11) . ?
C7 C41 1.496(10) . ?
C7 C21 1.520(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 C37 1.506(10) . ?
C29 C83 1.558(12) . ?
C29 C87 1.483(11) . ?
C59 C23 1.490(16) . ?
C59 C93 1.438(13) . ?
C59 C47 1.454(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 C65 1.523(9) . ?
C61 C75 1.527(9) . ?
C61 C79 1.546(10) . ?
C31 H31 0.9500 . ?
C63 C11 1.481(14) . ?
C63 C91 1.460(17) . ?
C63 C95 1.525(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O17 H17 0.8400 . ?
O17 C35 1.324(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 C39 1.524(12) . ?
C71 C85 1.522(14) . ?
C71 C43 1.516(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C45 1.257(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C43 H43A 0.9801 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C45 H45A 0.9801 . ?
C45 H45B 0.9801 . ?
C45 H45C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C47 H47A 0.9799 . ?
C47 H47B 0.9802 . ?
C47 H47C 0.9803 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Eu4 Eu1 Eu4 86.499(7) . 2_776 ?
S1 Eu1 Eu4 108.97(2) 2_776 . ?
S1 Eu1 Eu4 109.06(2) 2_776 2_776 ?
S4 Eu1 Eu4 109.74(2) . 2_776 ?
S4 Eu1 Eu4 108.65(2) . . ?
S4 Eu1 S1 126.60(3) . 2_776 ?
Cl0D Eu1 Eu4 97.44(3) . 2_776 ?
Cl0D Eu1 Eu4 175.53(3) . . ?
Cl0D Eu1 S1 71.79(4) . 2_776 ?
Cl0D Eu1 S4 68.08(4) . . ?
O1 Eu1 Eu4 98.16(7) . 2_776 ?
O1 Eu1 Eu4 40.61(7) . . ?
O1 Eu1 S1 138.24(8) . 2_776 ?
O1 Eu1 S4 68.09(7) . . ?
O1 Eu1 Cl0D 136.15(8) . . ?
O1 Eu1 O7 64.98(7) . . ?
O10 Eu1 Eu4 40.83(7) 2_776 . ?
O10 Eu1 Eu4 98.42(7) 2_776 2_776 ?
O10 Eu1 S1 68.16(8) 2_776 2_776 ?
O10 Eu1 S4 137.54(8) 2_776 . ?
O10 Eu1 Cl0D 139.82(8) 2_776 . ?
O10 Eu1 O1 77.19(10) 2_776 . ?
O10 Eu1 O7 65.28(7) 2_776 . ?
O16 Eu1 Eu4 40.57(7) . 2_776 ?
O16 Eu1 Eu4 99.66(8) . . ?
O16 Eu1 S1 137.02(8) . 2_776 ?
O16 Eu1 S4 69.17(8) . . ?
O16 Eu1 Cl0D 82.14(8) . . ?
O16 Eu1 O1 83.71(11) . . ?
O16 Eu1 O10 131.25(11) . 2_776 ?
O16 Eu1 O18 74.75(10) . 2_776 ?
O16 Eu1 O7 65.98(8) . . ?
O18 Eu1 Eu4 40.35(7) 2_776 2_776 ?
O18 Eu1 Eu4 101.35(8) 2_776 . ?
O18 Eu1 S1 68.77(7) 2_776 2_776 ?
O18 Eu1 S4 136.01(8) 2_776 . ?
O18 Eu1 Cl0D 83.05(8) 2_776 . ?
O18 Eu1 O1 132.02(10) 2_776 . ?
O18 Eu1 O10 85.64(11) 2_776 2_776 ?
O18 Eu1 O7 67.12(7) 2_776 . ?
O5 Eu1 Eu4 88.24(9) . . ?
O5 Eu1 Eu4 174.40(9) . 2_776 ?
O5 Eu1 S1 74.52(9) . 2_776 ?
O5 Eu1 S4 70.20(9) . . ?
O5 Eu1 Cl0D 87.74(10) . . ?
O5 Eu1 O1 76.54(11) . . ?
O5 Eu1 O10 78.76(12) . 2_776 ?
O5 Eu1 O16 139.02(12) . . ?
O5 Eu1 O18 143.22(11) . 2_776 ?
O5 Eu1 O7 131.53(9) . . ?
O7 Eu1 Eu4 43.318(5) . . ?
O7 Eu1 Eu4 43.180(5) . 2_776 ?
O7 Eu1 S1 116.57(2) . 2_776 ?
O7 Eu1 S4 116.83(2) . . ?
O7 Eu1 Cl0D 140.58(3) . . ?
Eu1 Eu4 Eu1 93.502(7) . 2_776 ?
S6 Eu4 Eu1 109.21(2) . 2_776 ?
S6 Eu4 Eu1 109.65(2) . . ?
S6 Eu4 S7 122.89(3) . 2_776 ?
S7 Eu4 Eu1 108.55(2) 2_776 2_776 ?
S7 Eu4 Eu1 109.06(2) 2_776 . ?
O1 Eu4 Eu1 103.75(7) . 2_776 ?
O1 Eu4 Eu1 41.56(7) . . ?
O1 Eu4 S6 68.24(8) . . ?
O1 Eu4 S7 137.69(8) . 2_776 ?
O1 Eu4 O10 78.29(11) . 2_776 ?
O1 Eu4 O16 136.66(10) . 2_776 ?
O1 Eu4 O3 136.48(11) . . ?
O1 Eu4 O13 80.09(11) . . ?
O1 Eu4 O7 68.18(7) . . ?
O10 Eu4 Eu1 41.07(7) 2_776 . ?
O10 Eu4 Eu1 103.86(8) 2_776 2_776 ?
O10 Eu4 S6 137.25(8) 2_776 . ?
O10 Eu4 S7 68.07(8) 2_776 2_776 ?
O10 Eu4 O3 134.44(12) 2_776 . ?
O10 Eu4 O7 68.02(7) 2_776 . ?
O16 Eu4 Eu1 105.09(8) 2_776 . ?
O16 Eu4 Eu1 40.48(7) 2_776 2_776 ?
O16 Eu4 S6 135.20(8) 2_776 . ?
O16 Eu4 S7 68.10(7) 2_776 2_776 ?
O16 Eu4 O10 87.49(11) 2_776 2_776 ?
O16 Eu4 O3 80.92(12) 2_776 . ?
O16 Eu4 O7 68.52(7) 2_776 . ?
O18 Eu4 Eu1 40.81(7) . 2_776 ?
O18 Eu4 Eu1 106.98(8) . . ?
O18 Eu4 S6 68.40(8) . . ?
O18 Eu4 S7 133.60(8) . 2_776 ?
O18 Eu4 O1 88.65(11) . . ?
O18 Eu4 O10 138.05(10) . 2_776 ?
O18 Eu4 O16 75.08(10) . 2_776 ?
O18 Eu4 O3 80.74(12) . . ?
O18 Eu4 O13 138.28(12) . . ?
O18 Eu4 O7 70.11(7) . . ?
O3 Eu4 Eu1 95.28(10) . 2_776 ?
O3 Eu4 Eu1 171.11(10) . . ?
O3 Eu4 S6 68.61(9) . . ?
O3 Eu4 S7 66.70(9) . 2_776 ?
O3 Eu4 O7 141.94(9) . . ?
O13 Eu4 Eu1 90.74(9) . . ?
O13 Eu4 Eu1 175.65(9) . 2_776 ?
O13 Eu4 S6 70.12(9) . . ?
O13 Eu4 S7 69.06(9) . 2_776 ?
O13 Eu4 O10 78.79(12) . 2_776 ?
O13 Eu4 O16 137.10(11) . 2_776 ?
O13 Eu4 O3 80.45(13) . . ?
O13 Eu4 O7 137.56(9) . . ?
O7 Eu4 Eu1 46.829(5) . . ?
O7 Eu4 Eu1 46.673(5) . 2_776 ?
O7 Eu4 S6 119.04(2) . . ?
O7 Eu4 S7 118.06(2) . 2_776 ?
Eu3 Eu2 Eu3 89.491(7) . 2_667 ?
S5 Eu2 Eu3 109.25(2) 2_667 2_667 ?
S5 Eu2 Eu3 108.96(2) 2_667 . ?
S5 Eu2 S3 124.60(3) 2_667 . ?
S3 Eu2 Eu3 110.12(2) . 2_667 ?
S3 Eu2 Eu3 108.76(2) . . ?
O4 Eu2 Eu3 40.67(8) 2_667 2_667 ?
O4 Eu2 Eu3 101.39(8) 2_667 . ?
O4 Eu2 S5 68.60(8) 2_667 2_667 ?
O4 Eu2 S3 137.95(8) 2_667 . ?
O4 Eu2 O6 133.24(11) 2_667 . ?
O4 Eu2 O8 85.53(11) 2_667 2_667 ?
O4 Eu2 O19 66.71(8) 2_667 . ?
O4 Eu2 O15 141.08(12) 2_667 . ?
O6 Eu2 Eu3 101.11(8) . 2_667 ?
O6 Eu2 Eu3 40.62(7) . . ?
O6 Eu2 S5 137.01(8) . 2_667 ?
O6 Eu2 S3 68.20(8) . . ?
O6 Eu2 O8 76.63(11) . 2_667 ?
O6 Eu2 O19 66.53(7) . . ?
O6 Eu2 O15 77.44(12) . . ?
O8 Eu2 Eu3 40.81(8) 2_667 . ?
O8 Eu2 Eu3 101.49(8) 2_667 2_667 ?
O8 Eu2 S5 68.18(8) 2_667 2_667 ?
O8 Eu2 S3 136.14(8) 2_667 . ?
O8 Eu2 O19 66.91(8) 2_667 . ?
O8 Eu2 O15 79.19(12) 2_667 . ?
O12 Eu2 Eu3 41.32(7) . 2_667 ?
O12 Eu2 Eu3 102.73(8) . . ?
O12 Eu2 S5 136.45(8) . 2_667 ?
O12 Eu2 S3 68.80(8) . . ?
O12 Eu2 O4 76.57(11) . 2_667 ?
O12 Eu2 O6 86.17(11) . . ?
O12 Eu2 O8 134.94(11) . 2_667 ?
O12 Eu2 O19 68.04(8) . . ?
O12 Eu2 O15 137.27(12) . . ?
O19 Eu2 Eu3 44.783(5) . . ?
O19 Eu2 Eu3 44.708(5) . 2_667 ?
O19 Eu2 S5 117.45(2) . 2_667 ?
O19 Eu2 S3 117.94(2) . . ?
O11 Eu2 Eu3 92.88(10) . 2_667 ?
O11 Eu2 Eu3 177.62(11) . . ?
O11 Eu2 S5 70.02(10) . 2_667 ?
O11 Eu2 S3 70.62(10) . . ?
O11 Eu2 O4 80.31(12) . 2_667 ?
O11 Eu2 O6 138.82(12) . . ?
O11 Eu2 O8 138.19(12) . 2_667 ?
O11 Eu2 O12 79.24(13) . . ?
O11 Eu2 O19 137.58(10) . . ?
O11 Eu2 O15 87.63(14) . . ?
O15 Eu2 Eu3 90.01(10) . . ?
O15 Eu2 Eu3 178.25(9) . 2_667 ?
O15 Eu2 S5 72.49(9) . 2_667 ?
O15 Eu2 S3 68.48(10) . . ?
O15 Eu2 O19 134.76(10) . . ?
Eu2 Eu3 Eu2 90.508(7) . 2_667 ?
S8 Eu3 Eu2 107.80(2) 2_667 2_667 ?
S8 Eu3 Eu2 109.21(2) 2_667 . ?
S2 Eu3 Eu2 109.44(2) . . ?
S2 Eu3 Eu2 108.88(2) . 2_667 ?
S2 Eu3 S8 125.40(3) . 2_667 ?
Cl0E Eu3 Eu2 175.08(3) . 2_667 ?
Cl0E Eu3 Eu2 94.39(3) . . ?
Cl0E Eu3 S8 70.17(4) . 2_667 ?
Cl0E Eu3 S2 69.83(4) . . ?
O4 Eu3 Eu2 40.62(7) . 2_667 ?
O4 Eu3 Eu2 102.16(8) . . ?
O4 Eu3 S8 135.74(8) . 2_667 ?
O4 Eu3 S2 68.30(8) . . ?
O4 Eu3 Cl0E 138.00(8) . . ?
O4 Eu3 O8 134.42(11) . 2_667 ?
O4 Eu3 O12 75.78(11) . 2_667 ?
O4 Eu3 O14 76.22(12) . . ?
O4 Eu3 O19 67.05(8) . . ?
O6 Eu3 Eu2 101.94(8) . 2_667 ?
O6 Eu3 Eu2 40.80(7) . . ?
O6 Eu3 S8 137.93(8) . 2_667 ?
O6 Eu3 S2 68.68(8) . . ?
O6 Eu3 Cl0E 82.11(8) . . ?
O6 Eu3 O4 85.78(11) . . ?
O6 Eu3 O8 76.92(11) . 2_667 ?
O6 Eu3 O12 134.86(11) . 2_667 ?
O6 Eu3 O14 139.08(12) . . ?
O6 Eu3 O19 67.03(7) . . ?
O8 Eu3 Eu2 102.31(8) 2_667 2_667 ?
O8 Eu3 Eu2 40.94(7) 2_667 . ?
O8 Eu3 S8 68.27(8) 2_667 2_667 ?
O8 Eu3 S2 137.24(8) 2_667 . ?
O8 Eu3 Cl0E 81.24(8) 2_667 . ?
O8 Eu3 O12 87.20(11) 2_667 2_667 ?
O8 Eu3 O14 140.13(12) 2_667 . ?
O8 Eu3 O19 67.37(7) 2_667 . ?
O12 Eu3 Eu2 103.31(8) 2_667 . ?
O12 Eu3 Eu2 40.50(7) 2_667 2_667 ?
O12 Eu3 S8 67.30(8) 2_667 2_667 ?
O12 Eu3 S2 135.28(8) 2_667 . ?
O12 Eu3 Cl0E 137.24(8) 2_667 . ?
O12 Eu3 O14 75.84(12) 2_667 . ?
O12 Eu3 O19 67.85(7) 2_667 . ?
O14 Eu3 Eu2 87.90(8) . 2_667 ?
O14 Eu3 Eu2 178.30(9) . . ?
O14 Eu3 S8 71.90(9) . 2_667 ?
O14 Eu3 S2 70.54(9) . . ?
O14 Eu3 Cl0E 87.20(9) . . ?
O14 Eu3 O19 133.11(8) . . ?
O19 Eu3 Eu2 45.215(5) . 2_667 ?
O19 Eu3 Eu2 45.292(5) . . ?
O19 Eu3 S8 116.79(2) . 2_667 ?
O19 Eu3 S2 117.79(2) . . ?
O19 Eu3 Cl0E 139.68(3) . . ?
C16 S1 Eu1 99.53(15) . 2_776 ?
C72 S1 Eu1 99.77(15) . 2_776 ?
C72 S1 C16 100.8(2) . . ?
C6 S4 Eu1 99.84(15) . . ?
C6 S4 C32 102.5(2) . . ?
C32 S4 Eu1 98.69(15) . . ?
C4 S6 Eu4 98.79(15) . . ?
C4 S6 C66 102.1(2) . . ?
C66 S6 Eu4 99.02(16) . . ?
C20 S8 Eu3 100.61(15) . 2_667 ?
C34 S8 Eu3 99.25(16) . 2_667 ?
C34 S8 C20 101.1(2) . . ?
C42 S2 Eu3 99.74(15) . . ?
C60 S2 Eu3 98.90(15) . . ?
C60 S2 C42 102.2(2) . . ?
C8 S5 Eu2 99.09(15) . 2_667 ?
C14 S5 Eu2 99.72(16) . 2_667 ?
C14 S5 C8 100.3(2) . . ?
C26 S3 Eu2 98.70(15) . . ?
C26 S3 C52 101.9(2) . . ?
C52 S3 Eu2 99.25(15) . . ?
C62 S7 Eu4 99.12(15) . 2_776 ?
C90 S7 Eu4 99.25(15) . 2_776 ?
C90 S7 C62 103.5(2) . . ?
Eu4 O1 Eu1 97.84(11) . . ?
C1 O1 Eu1 129.7(3) . . ?
C1 O1 Eu4 130.8(3) . . ?
Eu2 O4 Eu3 98.71(11) 2_667 . ?
C22 O4 Eu2 129.9(3) . 2_667 ?
C22 O4 Eu3 130.8(3) . . ?
Eu3 O6 Eu2 98.58(11) . . ?
C88 O6 Eu2 130.0(3) . . ?
C88 O6 Eu3 130.2(3) . . ?
Eu3 O8 Eu2 98.25(11) 2_667 2_667 ?
C12 O8 Eu2 130.7(3) . 2_667 ?
C12 O8 Eu3 130.6(3) . 2_667 ?
Eu4 O10 Eu1 98.11(11) 2_776 2_776 ?
C82 O10 Eu1 129.8(3) . 2_776 ?
C82 O10 Eu4 131.0(3) . 2_776 ?
Eu2 O12 Eu3 98.18(11) . 2_667 ?
C28 O12 Eu2 130.4(3) . . ?
C28 O12 Eu3 131.3(3) . 2_667 ?
Eu3 O14 H14 118.0(13) . . ?
C49 O14 Eu3 133.2(3) . . ?
C49 O14 H14 108.7(13) . . ?
Eu1 O16 Eu4 98.95(11) . 2_776 ?
C58 O16 Eu1 129.5(3) . . ?
C58 O16 Eu4 131.2(3) . 2_776 ?
Eu4 O18 Eu1 98.84(11) . 2_776 ?
C30 O18 Eu1 130.0(3) . 2_776 ?
C30 O18 Eu4 131.1(3) . . ?
Eu2 O19 Eu2 180.0 2_667 . ?
Eu3 O19 Eu2 90.077(7) . 2_667 ?
Eu3 O19 Eu2 89.923(7) 2_667 2_667 ?
Eu3 O19 Eu2 90.075(7) 2_667 . ?
Eu3 O19 Eu2 89.925(7) . . ?
Eu3 O19 Eu3 180.0 2_667 . ?
C68 O5 Eu1 150.9(3) . . ?
C70 O11 Eu2 145.7(4) . . ?
C53 O3 Eu4 125.9(4) . . ?
C33 O13 Eu4 130.0(3) . . ?
Eu1 O7 Eu1 180.0 . 2_776 ?
Eu4 O7 Eu1 89.852(7) 2_776 2_776 ?
Eu4 O7 Eu1 90.147(7) 2_776 . ?
Eu4 O7 Eu1 90.148(7) . 2_776 ?
Eu4 O7 Eu1 89.852(7) . . ?
Eu4 O7 Eu4 180.0 . 2_776 ?
O1 C1 C4 122.1(4) . . ?
O1 C1 C6 122.0(4) . . ?
C6 C1 C4 116.0(4) . . ?
C31 O15 Eu2 150.7(4) . . ?
C1 C4 S6 119.2(3) . . ?
C18 C4 S6 119.4(4) . . ?
C18 C4 C1 121.4(4) . . ?
C1 C6 S4 119.3(3) . . ?
C10 C6 S4 118.9(4) . . ?
C10 C6 C1 121.8(4) . . ?
C22 C8 S5 119.4(3) . . ?
C36 C8 S5 118.4(4) . . ?
C36 C8 C22 122.3(4) . . ?
C68 N1 C94 121.2(5) . . ?
C68 N1 C57 120.6(4) . . ?
C94 N1 C57 118.2(4) . . ?
C6 C10 H10 119.0 . . ?
C54 C10 C6 122.0(5) . . ?
C54 C10 H10 119.0 . . ?
O8 C12 C14 122.0(4) . . ?
O8 C12 C34 122.1(4) . . ?
C34 C12 C14 116.0(4) . . ?
C12 C14 S5 119.2(4) . . ?
C44 C14 S5 119.4(4) . . ?
C44 C14 C12 121.5(5) . . ?
C30 C16 S1 119.3(3) . . ?
C38 C16 S1 119.4(4) . . ?
C38 C16 C30 121.3(4) . . ?
C4 C18 H18 118.8 . . ?
C4 C18 C54 122.5(5) . . ?
C54 C18 H18 118.8 . . ?
C24 C20 S8 119.3(4) . . ?
C24 C20 C28 122.4(4) . . ?
C28 C20 S8 118.3(3) . . ?
O4 C22 C8 122.6(4) . . ?
O4 C22 C42 121.3(4) . . ?
C8 C22 C42 116.1(4) . . ?
C20 C24 H24 118.7 . . ?
C20 C24 C80 122.6(5) . . ?
C80 C24 H24 118.7 . . ?
C28 C26 S3 119.1(3) . . ?
C46 C26 S3 118.6(4) . . ?
C46 C26 C28 122.2(5) . . ?
C53 N4 C15 121.3(6) . . ?
C53 N4 C67 119.9(6) . . ?
C67 N4 C15 118.6(6) . . ?
O12 C28 C20 122.4(4) . . ?
O12 C28 C26 122.8(4) . . ?
C20 C28 C26 114.8(4) . . ?
O18 C30 C16 122.3(4) . . ?
O18 C30 C66 122.5(4) . . ?
C66 C30 C16 115.1(4) . . ?
C58 C32 S4 119.5(3) . . ?
C76 C32 S4 119.0(4) . . ?
C76 C32 C58 121.6(4) . . ?
C12 C34 S8 119.3(3) . . ?
C40 C34 S8 119.2(4) . . ?
C40 C34 C12 121.4(4) . . ?
C8 C36 H36 119.1 . . ?
C8 C36 C64 121.9(5) . . ?
C64 C36 H36 119.1 . . ?
C16 C38 H38 118.7 . . ?
C78 C38 C16 122.6(5) . . ?
C78 C38 H38 118.7 . . ?
C34 C40 H40 118.9 . . ?
C34 C40 C50 122.2(5) . . ?
C50 C40 H40 118.9 . . ?
C22 C42 S2 119.5(3) . . ?
C56 C42 S2 119.5(4) . . ?
C56 C42 C22 121.0(4) . . ?
C14 C44 H44 118.7 . . ?
C50 C44 C14 122.7(5) . . ?
C50 C44 H44 118.7 . . ?
C26 C46 H46 119.0 . . ?
C26 C46 C80 121.9(5) . . ?
C80 C46 H46 119.0 . . ?
C62 C48 H48 119.0 . . ?
C74 C48 H48 119.0 . . ?
C74 C48 C62 122.0(4) . . ?
C40 C50 C13 121.1(5) . . ?
C44 C50 C40 116.2(4) . . ?
C44 C50 C13 122.6(5) . . ?
C88 C52 S3 118.8(3) . . ?
C96 C52 S3 118.8(4) . . ?
C96 C52 C88 122.4(4) . . ?
C10 C54 C18 116.3(5) . . ?
C10 C54 C63 122.3(5) . . ?
C18 C54 C63 121.4(5) . . ?
C42 C56 H56 118.8 . . ?
C64 C56 C42 122.3(5) . . ?
C64 C56 H56 118.8 . . ?
O16 C58 C32 122.5(4) . . ?
O16 C58 C62 122.0(4) . . ?
C32 C58 C62 115.4(4) . . ?
C86 C60 S2 118.8(4) . . ?
C86 C60 C88 121.2(4) . . ?
C88 C60 S2 120.0(3) . . ?
C48 C62 S7 119.0(4) . . ?
C48 C62 C58 121.8(4) . . ?
C58 C62 S7 119.2(3) . . ?
C36 C64 C56 116.5(4) . . ?
C36 C64 C29 122.7(5) . . ?
C56 C64 C29 120.8(5) . . ?
C30 C66 S6 118.9(3) . . ?
C84 C66 S6 118.3(4) . . ?
C84 C66 C30 122.7(4) . . ?
O5 C68 N1 122.7(5) . . ?
O5 C68 H68 118.6 . . ?
N1 C68 H68 118.6 . . ?
C27 N2 C2 119.5(5) . . ?
C33 N2 C27 119.8(5) . . ?
C33 N2 C2 120.8(5) . . ?
O11 C70 O2 132.7(7) . . ?
O11 C70 H70 113.7 . . ?
O2 C70 H70 113.7 . . ?
C82 C72 S1 118.7(3) . . ?
C92 C72 S1 119.3(4) . . ?
C92 C72 C82 122.0(4) . . ?
C48 C74 C61 119.5(5) . . ?
C76 C74 C48 116.8(4) . . ?
C76 C74 C61 123.6(5) . . ?
C31 N3 C17 119.5(7) . . ?
C31 N3 C5 122.5(6) . . ?
C5 N3 C17 118.0(7) . . ?
C32 C76 H76 118.9 . . ?
C74 C76 C32 122.3(5) . . ?
C74 C76 H76 118.9 . . ?
C38 C78 C84 116.7(4) . . ?
C38 C78 C55 123.4(5) . . ?
C84 C78 C55 120.0(5) . . ?
C24 C80 C46 116.1(4) . . ?
C24 C80 C7 122.7(5) . . ?
C46 C80 C7 121.2(5) . . ?
O10 C82 C72 122.5(4) . . ?
O10 C82 C90 122.0(4) . . ?
C72 C82 C90 115.5(4) . . ?
C66 C84 H84 119.2 . . ?
C78 C84 C66 121.5(5) . . ?
C78 C84 H84 119.2 . . ?
C60 C86 H86 118.9 . . ?
C3 C86 C60 122.2(5) . . ?
C3 C86 H86 118.9 . . ?
O6 C88 C52 123.0(4) . . ?
O6 C88 C60 121.3(4) . . ?
C52 C88 C60 115.7(4) . . ?
C82 C90 S7 119.1(3) . . ?
C51 C90 S7 118.9(4) . . ?
C51 C90 C82 121.9(4) . . ?
C72 C92 H92 119.1 . . ?
C25 C92 C72 121.7(5) . . ?
C25 C92 H92 119.1 . . ?
N1 C94 H94A 109.5 . . ?
N1 C94 H94B 109.5 . . ?
N1 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C52 C96 H96 119.1 . . ?
C52 C96 C3 121.9(5) . . ?
C3 C96 H96 119.1 . . ?
C86 C3 C96 116.6(4) . . ?
C86 C3 C59 120.7(5) . . ?
C96 C3 C59 122.7(5) . . ?
O14 C49 H49A 109.5 . . ?
O14 C49 H49B 109.5 . . ?
O14 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C92 C25 C51 116.9(5) . . ?
C92 C25 C71 122.9(5) . . ?
C51 C25 C71 120.2(5) . . ?
C90 C51 C25 121.9(5) . . ?
C90 C51 H51 119.0 . . ?
C25 C51 H51 119.0 . . ?
C9 C13 C50 110.7(5) . . ?
C9 C13 C19 105.0(7) . . ?
C19 C13 C50 109.1(5) . . ?
C89 C13 C50 109.5(5) . . ?
C89 C13 C9 111.9(8) . . ?
C89 C13 C19 110.6(8) . . ?
O3 C53 N4 125.4(6) . . ?
O3 C53 H53 117.3 . . ?
N4 C53 H53 117.3 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C78 C55 C77 109.5(5) . . ?
C69 C55 C78 112.3(5) . . ?
C69 C55 C77 108.3(6) . . ?
C73 C55 C78 109.7(5) . . ?
C73 C55 C69 108.7(6) . . ?
C73 C55 C77 108.3(7) . . ?
C80 C7 C81 111.2(5) . . ?
C41 C7 C80 111.5(6) . . ?
C41 C7 C81 110.7(9) . . ?
C41 C7 C21 108.5(8) . . ?
C21 C7 C80 108.8(6) . . ?
C21 C7 C81 105.9(8) . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C29 C83 108.3(6) . . ?
C37 C29 C64 112.1(5) . . ?
C37 C29 C83 102.8(7) . . ?
C87 C29 C64 109.6(6) . . ?
C87 C29 C37 111.3(9) . . ?
C87 C29 C83 112.7(10) . . ?
C23 C59 C3 113.5(8) . . ?
C93 C59 C3 109.8(6) . . ?
C93 C59 C23 105.0(11) . . ?
C93 C59 C47 105.7(13) . . ?
C47 C59 C3 110.8(6) . . ?
C47 C59 C23 111.6(11) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C74 C61 C75 109.9(5) . . ?
C74 C61 C79 108.8(5) . . ?
C65 C61 C74 112.3(5) . . ?
C65 C61 C75 110.0(6) . . ?
C65 C61 C79 106.9(6) . . ?
C75 C61 C79 108.9(6) . . ?
O15 C31 N3 122.3(6) . . ?
O15 C31 H31 118.9 . . ?
N3 C31 H31 118.9 . . ?
C11 C63 C54 114.4(7) . . ?
C11 C63 C95 101.8(10) . . ?
C91 C63 C54 114.0(8) . . ?
C91 C63 C11 115.4(10) . . ?
C91 C63 C95 104.3(11) . . ?
C95 C63 C54 104.8(9) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C33 N2 124.9(5) . . ?
O13 C33 H33 117.6 . . ?
N2 C33 H33 117.6 . . ?
N4 C67 H67A 109.5 . . ?
N4 C67 H67B 109.5 . . ?
N4 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 O17 H17 109.5 . . ?
C55 C69 H69A 109.5 . . ?
C55 C69 H69B 109.5 . . ?
C55 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O17 C35 H35A 109.5 . . ?
O17 C35 H35B 109.5 . . ?
O17 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C71 C25 111.9(6) . . ?
C85 C71 C25 107.8(7) . . ?
C85 C71 C39 105.7(8) . . ?
C43 C71 C25 111.4(7) . . ?
C43 C71 C39 111.3(9) . . ?
C43 C71 C85 108.5(9) . . ?
C13 C9 H9A 109.5 . . ?
C13 C9 H9B 109.5 . . ?
C13 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C73 H73A 109.5 . . ?
C55 C73 H73B 109.5 . . ?
C55 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C61 C75 H75A 109.5 . . ?
C61 C75 H75B 109.5 . . ?
C61 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C55 C77 H77A 109.5 . . ?
C55 C77 H77B 109.5 . . ?
C55 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C39 H39A 109.5 . . ?
C71 C39 H39B 109.5 . . ?
C71 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C45 O9 H9 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C81 H81A 109.5 . . ?
C7 C81 H81B 109.5 . . ?
C7 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C7 C41 H41A 109.5 . . ?
C7 C41 H41B 109.5 . . ?
C7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C83 H83A 109.5 . . ?
C29 C83 H83B 109.5 . . ?
C29 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C71 C85 H85A 109.5 . . ?
C71 C85 H85B 109.5 . . ?
C71 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C71 C43 H43A 109.2 . . ?
C71 C43 H43B 109.2 . . ?
C71 C43 H43C 110.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C87 H87A 109.5 . . ?
C29 C87 H87B 109.5 . . ?
C29 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C63 C11 H11A 109.5 . . ?
C63 C11 H11B 109.5 . . ?
C63 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C89 H89A 109.5 . . ?
C13 C89 H89B 109.5 . . ?
C13 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O9 C45 H45A 110.1 . . ?
O9 C45 H45B 108.8 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C63 C91 H91A 109.5 . . ?
C63 C91 H91B 109.5 . . ?
C63 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C59 C23 H23A 109.5 . . ?
C59 C23 H23B 109.5 . . ?
C59 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C59 C93 H93A 109.5 . . ?
C59 C93 H93B 109.5 . . ?
C59 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C59 C47 H47A 109.8 . . ?
C59 C47 H47B 109.4 . . ?
C59 C47 H47C 109.2 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C63 C95 H95A 109.5 . . ?
C63 C95 H95B 109.5 . . ?
C63 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 S1 C16 C30 -0.9(4) 2_776 . . . ?
Eu1 S1 C16 C38 179.7(4) 2_776 . . . ?
Eu1 S1 C72 C82 8.9(4) 2_776 . . . ?
Eu1 S1 C72 C92 -172.5(4) 2_776 . . . ?
Eu1 S4 C6 C1 5.4(4) . . . . ?
Eu1 S4 C6 C10 -171.8(4) . . . . ?
Eu1 S4 C32 C58 -7.1(4) . . . . ?
Eu1 S4 C32 C76 172.6(4) . . . . ?
Eu1 O1 C1 C4 169.7(3) . . . . ?
Eu1 O1 C1 C6 -11.7(6) . . . . ?
Eu1 O10 C82 C72 -6.9(6) 2_776 . . . ?
Eu1 O10 C82 C90 173.2(3) 2_776 . . . ?
Eu1 O16 C58 C32 5.7(6) . . . . ?
Eu1 O16 C58 C62 -173.8(3) . . . . ?
Eu1 O18 C30 C16 2.3(6) 2_776 . . . ?
Eu1 O18 C30 C66 -179.4(3) 2_776 . . . ?
Eu1 O5 C68 N1 165.3(5) . . . . ?
Eu4 S6 C4 C1 -6.9(4) . . . . ?
Eu4 S6 C4 C18 173.5(4) . . . . ?
Eu4 S6 C66 C30 0.4(4) . . . . ?
Eu4 S6 C66 C84 178.4(4) . . . . ?
Eu4 S7 C62 C48 -174.1(4) 2_776 . . . ?
Eu4 S7 C62 C58 5.8(4) 2_776 . . . ?
Eu4 S7 C90 C82 -3.8(4) 2_776 . . . ?
Eu4 S7 C90 C51 173.9(4) 2_776 . . . ?
Eu4 O1 C1 C4 7.9(6) . . . . ?
Eu4 O1 C1 C6 -173.5(3) . . . . ?
Eu4 O10 C82 C72 -172.4(3) 2_776 . . . ?
Eu4 O10 C82 C90 7.6(6) 2_776 . . . ?
Eu4 O16 C58 C32 176.8(3) 2_776 . . . ?
Eu4 O16 C58 C62 -2.7(6) 2_776 . . . ?
Eu4 O18 C30 C16 -176.0(3) . . . . ?
Eu4 O18 C30 C66 2.3(6) . . . . ?
Eu4 O3 C53 N4 -138.6(5) . . . . ?
Eu4 O13 C33 N2 -137.8(5) . . . . ?
Eu2 S5 C8 C22 5.0(4) 2_667 . . . ?
Eu2 S5 C8 C36 -176.3(4) 2_667 . . . ?
Eu2 S5 C14 C12 -3.4(4) 2_667 . . . ?
Eu2 S5 C14 C44 176.6(4) 2_667 . . . ?
Eu2 S3 C26 C28 4.0(4) . . . . ?
Eu2 S3 C26 C46 -178.3(4) . . . . ?
Eu2 S3 C52 C88 -5.9(4) . . . . ?
Eu2 S3 C52 C96 174.3(4) . . . . ?
Eu2 O4 C22 C8 -6.0(6) 2_667 . . . ?
Eu2 O4 C22 C42 175.5(3) 2_667 . . . ?
Eu2 O6 C88 C52 7.7(6) . . . . ?
Eu2 O6 C88 C60 -173.2(3) . . . . ?
Eu2 O8 C12 C14 4.8(6) 2_667 . . . ?
Eu2 O8 C12 C34 -176.2(3) 2_667 . . . ?
Eu2 O12 C28 C20 178.5(3) . . . . ?
Eu2 O12 C28 C26 -2.3(6) . . . . ?
Eu2 O11 C70 O2 -62.4(12) . . . . ?
Eu2 O15 C31 N3 161.9(5) . . . . ?
Eu3 S8 C20 C24 178.9(4) 2_667 . . . ?
Eu3 S8 C20 C28 -2.2(4) 2_667 . . . ?
Eu3 S8 C34 C12 5.1(4) 2_667 . . . ?
Eu3 S8 C34 C40 -175.9(4) 2_667 . . . ?
Eu3 S2 C42 C22 -2.7(4) . . . . ?
Eu3 S2 C42 C56 177.0(4) . . . . ?
Eu3 S2 C60 C86 -173.6(4) . . . . ?
Eu3 S2 C60 C88 6.7(4) . . . . ?
Eu3 O4 C22 C8 -175.1(3) . . . . ?
Eu3 O4 C22 C42 6.4(6) . . . . ?
Eu3 O6 C88 C52 172.6(3) . . . . ?
Eu3 O6 C88 C60 -8.4(6) . . . . ?
Eu3 O8 C12 C14 175.7(3) 2_667 . . . ?
Eu3 O8 C12 C34 -5.3(6) 2_667 . . . ?
Eu3 O12 C28 C20 2.8(6) 2_667 . . . ?
Eu3 O12 C28 C26 -178.0(3) 2_667 . . . ?
S1 C16 C30 O18 -0.5(6) . . . . ?
S1 C16 C30 C66 -178.9(3) . . . . ?
S1 C16 C38 C78 178.7(4) . . . . ?
S1 C72 C82 O10 -3.8(6) . . . . ?
S1 C72 C82 C90 176.1(3) . . . . ?
S1 C72 C92 C25 -176.6(5) . . . . ?
S4 C6 C10 C54 178.6(4) . . . . ?
S4 C32 C58 O16 3.0(6) . . . . ?
S4 C32 C58 C62 -177.5(3) . . . . ?
S4 C32 C76 C74 179.5(4) . . . . ?
S6 C4 C18 C54 177.6(4) . . . . ?
S6 C66 C84 C78 -176.2(4) . . . . ?
S8 C20 C24 C80 179.8(4) . . . . ?
S8 C20 C28 O12 0.4(6) . . . . ?
S8 C20 C28 C26 -178.9(3) . . . . ?
S8 C34 C40 C50 -177.3(4) . . . . ?
S2 C42 C56 C64 179.7(4) . . . . ?
S2 C60 C86 C3 -178.5(4) . . . . ?
S2 C60 C88 O6 -1.2(6) . . . . ?
S2 C60 C88 C52 177.8(3) . . . . ?
S5 C8 C22 O4 -1.1(6) . . . . ?
S5 C8 C22 C42 177.5(3) . . . . ?
S5 C8 C36 C64 -176.9(4) . . . . ?
S5 C14 C44 C50 178.6(4) . . . . ?
S3 C26 C28 O12 -2.2(6) . . . . ?
S3 C26 C28 C20 177.1(3) . . . . ?
S3 C26 C46 C80 -177.4(4) . . . . ?
S3 C52 C88 O6 0.9(6) . . . . ?
S3 C52 C88 C60 -178.2(3) . . . . ?
S3 C52 C96 C3 179.1(4) . . . . ?
S7 C90 C51 C25 -178.1(5) . . . . ?
O1 C1 C4 S6 1.8(6) . . . . ?
O1 C1 C4 C18 -178.7(4) . . . . ?
O1 C1 C6 S4 1.7(6) . . . . ?
O1 C1 C6 C10 178.9(4) . . . . ?
O4 C22 C42 S2 -1.1(6) . . . . ?
O4 C22 C42 C56 179.2(4) . . . . ?
O8 C12 C14 S5 0.4(6) . . . . ?
O8 C12 C14 C44 -179.6(4) . . . . ?
O8 C12 C34 S8 -1.6(6) . . . . ?
O8 C12 C34 C40 179.5(4) . . . . ?
O10 C82 C90 S7 -0.7(6) . . . . ?
O10 C82 C90 C51 -178.3(4) . . . . ?
O16 C58 C62 S7 -3.6(6) . . . . ?
O16 C58 C62 C48 176.3(4) . . . . ?
O18 C30 C66 S6 -1.6(6) . . . . ?
O18 C30 C66 C84 -179.4(4) . . . . ?
C1 C4 C18 C54 -2.0(8) . . . . ?
C1 C6 C10 C54 1.4(8) . . . . ?
C4 S6 C66 C30 -100.6(4) . . . . ?
C4 S6 C66 C84 77.3(4) . . . . ?
C4 C1 C6 S4 -179.6(3) . . . . ?
C4 C1 C6 C10 -2.4(7) . . . . ?
C4 C18 C54 C10 0.8(8) . . . . ?
C4 C18 C54 C63 179.7(5) . . . . ?
C6 S4 C32 C58 95.1(4) . . . . ?
C6 S4 C32 C76 -85.2(4) . . . . ?
C6 C1 C4 S6 -176.9(3) . . . . ?
C6 C1 C4 C18 2.7(7) . . . . ?
C6 C10 C54 C18 -0.5(8) . . . . ?
C6 C10 C54 C63 -179.4(5) . . . . ?
C8 S5 C14 C12 97.7(4) . . . . ?
C8 S5 C14 C44 -82.2(4) . . . . ?
C8 C22 C42 S2 -179.7(3) . . . . ?
C8 C22 C42 C56 0.6(7) . . . . ?
C8 C36 C64 C56 -1.8(8) . . . . ?
C8 C36 C64 C29 177.4(5) . . . . ?
C10 C54 C63 C11 -151.9(8) . . . . ?
C10 C54 C63 C91 -16.0(11) . . . . ?
C10 C54 C63 C95 97.5(10) . . . . ?
C12 C14 C44 C50 -1.4(7) . . . . ?
C12 C34 C40 C50 1.6(7) . . . . ?
C14 S5 C8 C22 -96.7(4) . . . . ?
C14 S5 C8 C36 82.0(4) . . . . ?
C14 C12 C34 S8 177.5(3) . . . . ?
C14 C12 C34 C40 -1.4(7) . . . . ?
C14 C44 C50 C40 1.4(7) . . . . ?
C14 C44 C50 C13 178.7(5) . . . . ?
C16 S1 C72 C82 -92.9(4) . . . . ?
C16 S1 C72 C92 85.8(4) . . . . ?
C16 C30 C66 S6 176.9(3) . . . . ?
C16 C30 C66 C84 -1.0(7) . . . . ?
C16 C38 C78 C84 1.3(8) . . . . ?
C16 C38 C78 C55 -178.6(5) . . . . ?
C18 C54 C63 C11 29.3(10) . . . . ?
C18 C54 C63 C91 165.1(9) . . . . ?
C18 C54 C63 C95 -81.4(10) . . . . ?
C20 S8 C34 C12 -97.7(4) . . . . ?
C20 S8 C34 C40 81.2(4) . . . . ?
C20 C24 C80 C46 -1.3(8) . . . . ?
C20 C24 C80 C7 -177.9(5) . . . . ?
C22 C8 C36 C64 1.9(8) . . . . ?
C22 C42 C56 C64 -0.7(7) . . . . ?
C24 C20 C28 O12 179.3(4) . . . . ?
C24 C20 C28 C26 0.0(7) . . . . ?
C24 C80 C7 C81 -15.5(10) . . . . ?
C24 C80 C7 C41 -139.6(9) . . . . ?
C24 C80 C7 C21 100.8(8) . . . . ?
C26 S3 C52 C88 95.1(4) . . . . ?
C26 S3 C52 C96 -84.7(4) . . . . ?
C26 C46 C80 C24 0.7(8) . . . . ?
C26 C46 C80 C7 177.4(5) . . . . ?
C28 C20 C24 C80 0.9(8) . . . . ?
C28 C26 C46 C80 0.2(8) . . . . ?
C30 C16 C38 C78 -0.7(8) . . . . ?
C30 C66 C84 C78 1.7(8) . . . . ?
C32 S4 C6 C1 -95.8(4) . . . . ?
C32 S4 C6 C10 86.9(4) . . . . ?
C32 C58 C62 S7 176.9(3) . . . . ?
C32 C58 C62 C48 -3.2(7) . . . . ?
C34 S8 C20 C24 -79.4(4) . . . . ?
C34 S8 C20 C28 99.6(4) . . . . ?
C34 C12 C14 S5 -178.7(3) . . . . ?
C34 C12 C14 C44 1.3(7) . . . . ?
C34 C40 C50 C44 -1.6(7) . . . . ?
C34 C40 C50 C13 -178.8(5) . . . . ?
C36 C8 C22 O4 -179.8(4) . . . . ?
C36 C8 C22 C42 -1.2(7) . . . . ?
C36 C64 C29 C37 -14.8(9) . . . . ?
C36 C64 C29 C83 -127.5(8) . . . . ?
C36 C64 C29 C87 109.3(10) . . . . ?
C38 C16 C30 O18 178.9(4) . . . . ?
C38 C16 C30 C66 0.5(7) . . . . ?
C38 C78 C84 C66 -1.8(8) . . . . ?
C38 C78 C55 C69 2.8(9) . . . . ?
C38 C78 C55 C73 123.8(7) . . . . ?
C38 C78 C55 C77 -117.5(7) . . . . ?
C40 C50 C13 C9 -158.6(7) . . . . ?
C40 C50 C13 C19 -43.5(8) . . . . ?
C40 C50 C13 C89 77.6(9) . . . . ?
C42 S2 C60 C86 84.4(4) . . . . ?
C42 S2 C60 C88 -95.4(4) . . . . ?
C42 C56 C64 C36 1.2(7) . . . . ?
C42 C56 C64 C29 -178.0(5) . . . . ?
C44 C50 C13 C9 24.3(9) . . . . ?
C44 C50 C13 C19 139.4(7) . . . . ?
C44 C50 C13 C89 -99.5(9) . . . . ?
C46 C26 C28 O12 -179.8(4) . . . . ?
C46 C26 C28 C20 -0.6(7) . . . . ?
C46 C80 C7 C81 167.9(8) . . . . ?
C46 C80 C7 C41 43.9(10) . . . . ?
C46 C80 C7 C21 -75.7(8) . . . . ?
C48 C74 C76 C32 -0.9(7) . . . . ?
C48 C74 C61 C65 -177.2(6) . . . . ?
C48 C74 C61 C75 -54.5(8) . . . . ?
C48 C74 C61 C79 64.6(7) . . . . ?
C52 S3 C26 C28 -97.5(4) . . . . ?
C52 S3 C26 C46 80.3(4) . . . . ?
C52 C96 C3 C86 0.0(8) . . . . ?
C52 C96 C3 C59 -179.2(5) . . . . ?
C56 C64 C29 C37 164.4(7) . . . . ?
C56 C64 C29 C83 51.7(9) . . . . ?
C56 C64 C29 C87 -71.5(11) . . . . ?
C58 C32 C76 C74 -0.9(7) . . . . ?
C60 S2 C42 C22 98.7(4) . . . . ?
C60 S2 C42 C56 -81.6(4) . . . . ?
C60 C86 C3 C96 -0.2(8) . . . . ?
C60 C86 C3 C59 178.9(5) . . . . ?
C62 S7 C90 C82 98.0(4) . . . . ?
C62 S7 C90 C51 -84.3(4) . . . . ?
C62 C48 C74 C76 0.4(8) . . . . ?
C62 C48 C74 C61 -178.2(5) . . . . ?
C66 S6 C4 C1 94.4(4) . . . . ?
C66 S6 C4 C18 -85.2(4) . . . . ?
C72 S1 C16 C30 101.1(4) . . . . ?
C72 S1 C16 C38 -78.3(4) . . . . ?
C72 C82 C90 S7 179.3(3) . . . . ?
C72 C82 C90 C51 1.7(7) . . . . ?
C72 C92 C25 C51 -0.6(9) . . . . ?
C72 C92 C25 C71 179.4(6) . . . . ?
C74 C48 C62 S7 -178.4(4) . . . . ?
C74 C48 C62 C58 1.7(7) . . . . ?
C76 C32 C58 O16 -176.7(4) . . . . ?
C76 C32 C58 C62 2.8(6) . . . . ?
C76 C74 C61 C65 4.2(9) . . . . ?
C76 C74 C61 C75 127.0(6) . . . . ?
C76 C74 C61 C79 -113.9(6) . . . . ?
C82 C72 C92 C25 2.0(8) . . . . ?
C82 C90 C51 C25 -0.5(8) . . . . ?
C84 C78 C55 C69 -177.1(6) . . . . ?
C84 C78 C55 C73 -56.1(8) . . . . ?
C84 C78 C55 C77 62.6(8) . . . . ?
C86 C60 C88 O6 179.0(4) . . . . ?
C86 C60 C88 C52 -1.9(7) . . . . ?
C86 C3 C59 C23 176.3(8) . . . . ?
C86 C3 C59 C93 -66.6(13) . . . . ?
C86 C3 C59 C47 49.7(13) . . . . ?
C88 C52 C96 C3 -0.7(8) . . . . ?
C88 C60 C86 C3 1.3(8) . . . . ?
C90 S7 C62 C48 84.0(4) . . . . ?
C90 S7 C62 C58 -96.1(4) . . . . ?
C92 C72 C82 O10 177.6(5) . . . . ?
C92 C72 C82 C90 -2.5(7) . . . . ?
C92 C25 C51 C90 -0.1(9) . . . . ?
C92 C25 C71 C39 -0.1(11) . . . . ?
C92 C25 C71 C85 115.7(9) . . . . ?
C92 C25 C71 C43 -125.4(9) . . . . ?
C94 N1 C68 O5 177.7(5) . . . . ?
C96 C52 C88 O6 -179.3(4) . . . . ?
C96 C52 C88 C60 1.7(7) . . . . ?
C96 C3 C59 C23 -4.6(10) . . . . ?
C96 C3 C59 C93 112.5(12) . . . . ?
C96 C3 C59 C47 -131.2(12) . . . . ?
C51 C25 C71 C39 179.9(7) . . . . ?
C51 C25 C71 C85 -64.2(10) . . . . ?
C51 C25 C71 C43 54.6(11) . . . . ?
C27 N2 C33 O13 2.4(9) . . . . ?
C55 C78 C84 C66 178.1(5) . . . . ?
C57 N1 C68 O5 -1.3(8) . . . . ?
C15 N4 C53 O3 2.5(10) . . . . ?
C61 C74 C76 C32 177.7(5) . . . . ?
C2 N2 C33 O13 -178.8(5) . . . . ?
C67 N4 C53 O3 177.9(7) . . . . ?
C17 N3 C31 O15 174.0(7) . . . . ?
C71 C25 C51 C90 179.9(6) . . . . ?
C5 N3 C31 O15 -6.7(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 16 electrons were 
found in a volume of 315Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
0.33[CH3OH] per Asymmetric Unit 
which account for 12 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 121.8 0.0 ?
2 0.094 0.392 0.592 7.3 0.0 ?
3 0.178 0.460 0.364 39.5 6.5 '0.33 CH3OH'
4 -0.178 0.540 0.636 39.5 6.0 '0.33 CH3OH'
5 -0.094 0.608 0.408 7.3 0.0 ?
6 0.379 0.587 0.668 17.8 0.0 ?
7 0.500 0.500 0.500 30.6 0.0 ?
8 0.422 0.758 0.367 7.3 0.9 ?
9 0.437 0.919 0.720 8.6 2.2 ?
10 0.563 0.081 0.280 8.6 2.1 ?
11 0.578 0.242 0.633 7.3 0.9 ?
12 0.621 0.413 0.332 17.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dddd
_database_code_depnum_ccdc_archive 'CCDC 2189242'
loop_
_audit_author_name
_audit_author_address
'Zi-Xiu Zixiu'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H136 O42 S8 Tb9, 0.5(C4 H12 O4)'
_chemical_formula_sum            'C82 H142 O44 S8 Tb9'
_chemical_formula_weight         3518.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   13.3479(4)
_cell_length_b                   13.3479(4)
_cell_length_c                   46.0809(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8210.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3398
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            102383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3848
_reflns_number_total             4747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+103.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Tb1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H11A(0.25) H11B(0.25) H11C(0.25)
5.a Riding coordinates:
 C11(H11A,H11B,H11C)
5.b Rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10)
5.d Idealised Me refined as rotating group:
 C1(H1B,H1A,H1C), C3(H3C,H3D,H3E), C4(H4C,H4D,H4E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.750000 0.750000 0.250000 0.0343(2) Uani 1 8 d S TU P . .
Tb2 Tb 0.92844(3) 0.68148(4) 0.30924(2) 0.04607(17) Uani 1 1 d . . . . .
S1 S 0.6483(3) 0.4750(2) 0.36639(6) 0.0679(8) Uani 1 1 d . . . . .
O2 O 0.8198(5) 0.5957(5) 0.34194(13) 0.0534(16) Uani 1 1 d . . . . .
O3 O 1.0039(10) 0.5181(9) 0.3097(2) 0.129(5) Uani 1 1 d . . . . .
H3A H 0.968811 0.448941 0.314581 0.193 Uiso 1 1 d R U . . .
H3B H 1.079299 0.497384 0.305287 0.193 Uiso 1 1 d R U . . .
O4 O 1.0912(6) 0.7602(11) 0.3093(2) 0.116(4) Uani 1 1 d . . . . .
H4A H 1.110450 0.839553 0.303634 0.174 Uiso 1 1 d R U . . .
H4B H 1.165923 0.727858 0.315169 0.174 Uiso 1 1 d R U . . .
O5 O 1.0328(6) 0.6359(7) 0.26634(14) 0.073(2) Uani 1 1 d . . . . .
H5A H 1.067830 0.571265 0.267946 0.110 Uiso 1 1 d R U . . .
H5B H 0.994376 0.623084 0.248367 0.110 Uiso 1 1 d R U . . .
O6 O 0.8916(4) 0.8121(4) 0.27764(12) 0.0408(13) Uani 1 1 d . . . . .
O7 O 0.750000 0.750000 0.3124(2) 0.038(2) Uani 1 4 d S T P . .
C1 C 0.8277(18) 0.396(2) 0.4707(4) 0.205(14) Uani 1 1 d . U . . .
H1B H 0.766445 0.366247 0.462878 0.307 Uiso 1 1 calc R U . . .
H1A H 0.814953 0.466763 0.475564 0.307 Uiso 1 1 calc R U . . .
H1C H 0.848538 0.360153 0.488127 0.307 Uiso 1 1 calc R U . . .
C2 C 0.9078(17) 0.391(2) 0.4487(4) 0.157(9) Uani 1 1 d . U . . .
C3 C 1.002(2) 0.429(2) 0.4625(4) 0.231(17) Uani 1 1 d . . . . .
H3C H 1.005756 0.501930 0.460061 0.347 Uiso 1 1 calc R U . . .
H3D H 1.060003 0.397592 0.453295 0.347 Uiso 1 1 calc R U . . .
H3E H 1.001361 0.412829 0.483263 0.347 Uiso 1 1 calc R U . . .
C4 C 0.908(2) 0.277(2) 0.4390(6) 0.221(15) Uani 1 1 d . . . . .
H4C H 0.976977 0.254630 0.435995 0.331 Uiso 1 1 calc R U . . .
H4D H 0.870127 0.269916 0.420877 0.331 Uiso 1 1 calc R U . . .
H4E H 0.876454 0.236124 0.454147 0.331 Uiso 1 1 calc R U . . .
C5 C 0.8828(14) 0.4547(15) 0.4214(3) 0.119(6) Uani 1 1 d . . . . .
C6 C 0.9490(12) 0.5227(12) 0.4086(2) 0.095(5) Uani 1 1 d . . . . .
H6 H 1.010633 0.535936 0.418199 0.114 Uiso 1 1 calc R U . . .
C7 C 0.9292(10) 0.5723(9) 0.3826(2) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.8400(9) 0.5563(9) 0.3682(2) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.7687(10) 0.4968(9) 0.3825(2) 0.069(3) Uani 1 1 d . . . . .
C10 C 0.7916(12) 0.4479(12) 0.4084(3) 0.100(5) Uani 1 1 d . . . . .
H10 H 0.741409 0.408031 0.417365 0.120 Uiso 1 1 calc R U . . .
O1 O 0.750000 0.750000 0.4209(8) 0.24(2) Uani 1 4 d S T P . .
C11 C 0.750000 0.750000 0.4544(7) 0.19(2) Uani 1 4 d S T P . .
H11A H 0.692900 0.710870 0.461446 0.289 Uiso 0.25 1 d R U P A -1
H11B H 0.812440 0.720120 0.461446 0.289 Uiso 0.25 1 d R U P A -1
H11C H 0.744660 0.819020 0.461446 0.289 Uiso 0.25 1 d R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb2 3.7367(4) 3_655 ?
Tb1 Tb2 3.7366(4) . ?
Tb1 O6 2.426(6) 5_655 ?
Tb1 O6 2.426(6) 6_565 ?
Tb1 O6 2.426(6) 8_665 ?
Tb1 O6 2.426(6) 3_655 ?
Tb1 O6 2.426(6) 4_565 ?
Tb1 O6 2.426(6) 7 ?
Tb1 O6 2.426(6) 2_665 ?
Tb1 O6 2.426(6) . ?
Tb1 O7 2.874(10) . ?
Tb1 O7 2.874(10) 5_655 ?
Tb2 Tb2 3.6081(6) 3_655 ?
Tb2 Tb2 3.6081(6) 4_565 ?
Tb2 S1 2.965(2) 3_655 ?
Tb2 O2 2.384(6) . ?
Tb2 O2 2.404(7) 3_655 ?
Tb2 O3 2.402(10) . ?
Tb2 O4 2.414(9) . ?
Tb2 O5 2.494(7) . ?
Tb2 O6 2.324(5) . ?
Tb2 O6 2.342(6) 4_565 ?
Tb2 O7 2.5554(7) . ?
S1 C7 1.794(14) 4_565 ?
S1 C9 1.795(13) . ?
O2 C8 1.345(11) . ?
O3 H3A 1.0596 . ?
O3 H3B 1.0634 . ?
O4 H4A 1.1198 . ?
O4 H4B 1.1206 . ?
O5 H5A 0.9843 . ?
O5 H5B 0.9889 . ?
C1 H1B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.47(3) . ?
C2 C3 1.50(3) . ?
C2 C4 1.58(4) . ?
C2 C5 1.557(18) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C5 C6 1.40(2) . ?
C5 C10 1.36(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(13) . ?
C7 C8 1.380(16) . ?
C8 C9 1.406(15) . ?
C9 C10 1.394(14) . ?
C10 H10 0.9500 . ?
O1 C11 1.54(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9801 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb2 Tb1 Tb2 57.737(8) . 3_655 ?
O6 Tb1 Tb2 164.60(13) 8_665 3_655 ?
O6 Tb1 Tb2 37.18(13) . . ?
O6 Tb1 Tb2 114.25(14) 8_665 . ?
O6 Tb1 Tb2 37.17(13) 3_655 3_655 ?
O6 Tb1 Tb2 91.43(13) 2_665 3_655 ?
O6 Tb1 Tb2 164.60(13) 5_655 . ?
O6 Tb1 Tb2 91.43(13) 3_655 . ?
O6 Tb1 Tb2 110.89(13) 5_655 3_655 ?
O6 Tb1 Tb2 91.69(14) 4_565 3_655 ?
O6 Tb1 Tb2 78.65(13) 7 3_655 ?
O6 Tb1 Tb2 91.69(14) 2_665 . ?
O6 Tb1 Tb2 114.25(14) 6_565 3_655 ?
O6 Tb1 Tb2 78.65(13) 6_565 . ?
O6 Tb1 Tb2 110.89(13) 7 . ?
O6 Tb1 Tb2 37.60(14) 4_565 . ?
O6 Tb1 Tb2 37.60(14) . 3_655 ?
O6 Tb1 O6 116.6(3) 5_655 6_565 ?
O6 Tb1 O6 144.0(3) 7 2_665 ?
O6 Tb1 O6 75.1(3) 8_665 2_665 ?
O6 Tb1 O6 144.0(3) 3_655 6_565 ?
O6 Tb1 O6 116.6(3) 8_665 7 ?
O6 Tb1 O6 73.99(12) 7 6_565 ?
O6 Tb1 O6 140.0(3) . 5_655 ?
O6 Tb1 O6 140.0(3) 2_665 6_565 ?
O6 Tb1 O6 75.1(3) 5_655 3_655 ?
O6 Tb1 O6 73.99(12) . 4_565 ?
O6 Tb1 O6 77.6(3) 3_655 7 ?
O6 Tb1 O6 77.6(3) 8_665 4_565 ?
O6 Tb1 O6 73.99(13) 3_655 2_665 ?
O6 Tb1 O6 144.0(3) 5_655 4_565 ?
O6 Tb1 O6 73.99(12) 8_665 5_655 ?
O6 Tb1 O6 116.6(3) 3_655 4_565 ?
O6 Tb1 O6 140.0(3) 8_665 3_655 ?
O6 Tb1 O6 140.0(3) 7 4_565 ?
O6 Tb1 O6 75.1(3) . 7 ?
O6 Tb1 O6 73.99(12) 2_665 4_565 ?
O6 Tb1 O6 73.99(13) 5_655 7 ?
O6 Tb1 O6 75.1(3) 6_565 4_565 ?
O6 Tb1 O6 116.6(3) . 2_665 ?
O6 Tb1 O6 73.99(12) 8_665 6_565 ?
O6 Tb1 O6 77.6(3) 5_655 2_665 ?
O6 Tb1 O6 77.6(3) . 6_565 ?
O6 Tb1 O6 144.0(3) . 8_665 ?
O6 Tb1 O6 73.99(12) . 3_655 ?
O6 Tb1 O7 58.32(13) 3_655 . ?
O6 Tb1 O7 121.68(13) 3_655 5_655 ?
O6 Tb1 O7 121.68(13) 4_565 5_655 ?
O6 Tb1 O7 121.68(13) 7 . ?
O6 Tb1 O7 121.68(13) 2_665 5_655 ?
O6 Tb1 O7 58.32(13) 2_665 . ?
O6 Tb1 O7 58.32(13) . . ?
O6 Tb1 O7 121.68(13) 6_565 . ?
O6 Tb1 O7 121.68(13) 8_665 . ?
O6 Tb1 O7 58.32(13) 4_565 . ?
O6 Tb1 O7 58.32(13) 6_565 5_655 ?
O6 Tb1 O7 121.68(13) . 5_655 ?
O6 Tb1 O7 121.68(13) 5_655 . ?
O6 Tb1 O7 58.32(13) 8_665 5_655 ?
O6 Tb1 O7 58.32(13) 5_655 5_655 ?
O6 Tb1 O7 58.32(13) 7 5_655 ?
O7 Tb1 Tb2 43.061(7) . 3_655 ?
O7 Tb1 Tb2 43.063(7) . . ?
O7 Tb1 Tb2 136.937(7) 5_655 . ?
O7 Tb1 Tb2 136.939(7) 5_655 3_655 ?
O7 Tb1 O7 180.0 . 5_655 ?
Tb2 Tb2 Tb1 61.132(4) 4_565 . ?
Tb2 Tb2 Tb1 61.132(4) 3_655 . ?
Tb2 Tb2 Tb2 90.0 3_655 4_565 ?
S1 Tb2 Tb1 164.26(6) 3_655 . ?
S1 Tb2 Tb2 109.65(6) 3_655 4_565 ?
S1 Tb2 Tb2 108.26(7) 3_655 3_655 ?
O2 Tb2 Tb1 101.03(15) . . ?
O2 Tb2 Tb1 100.62(15) 3_655 . ?
O2 Tb2 Tb2 100.92(17) 3_655 4_565 ?
O2 Tb2 Tb2 40.89(15) 3_655 3_655 ?
O2 Tb2 Tb2 41.32(15) . 4_565 ?
O2 Tb2 Tb2 101.02(17) . 3_655 ?
O2 Tb2 S1 68.37(17) . 3_655 ?
O2 Tb2 S1 67.45(16) 3_655 3_655 ?
O2 Tb2 O2 83.7(3) . 3_655 ?
O2 Tb2 O3 79.3(4) . . ?
O2 Tb2 O4 139.2(3) . . ?
O2 Tb2 O4 77.7(4) 3_655 . ?
O2 Tb2 O5 136.4(3) . . ?
O2 Tb2 O5 139.4(3) 3_655 . ?
O2 Tb2 O7 64.2(2) 3_655 . ?
O2 Tb2 O7 64.5(2) . . ?
O3 Tb2 Tb1 119.8(2) . . ?
O3 Tb2 Tb2 90.8(4) . 4_565 ?
O3 Tb2 Tb2 179.0(3) . 3_655 ?
O3 Tb2 S1 70.9(2) . 3_655 ?
O3 Tb2 O2 138.3(3) . 3_655 ?
O3 Tb2 O4 91.0(5) . . ?
O3 Tb2 O5 63.4(4) . . ?
O3 Tb2 O7 135.7(4) . . ?
O4 Tb2 Tb1 117.9(2) . . ?
O4 Tb2 Tb2 178.2(3) . 4_565 ?
O4 Tb2 Tb2 88.2(3) . 3_655 ?
O4 Tb2 S1 71.0(2) . 3_655 ?
O4 Tb2 O5 66.6(4) . . ?
O4 Tb2 O7 133.1(3) . . ?
O5 Tb2 Tb1 80.59(17) . . ?
O5 Tb2 Tb2 116.7(2) . 3_655 ?
O5 Tb2 Tb2 114.3(2) . 4_565 ?
O5 Tb2 S1 115.15(18) . 3_655 ?
O5 Tb2 O7 130.7(3) . . ?
O6 Tb2 Tb1 39.20(14) 4_565 . ?
O6 Tb2 Tb1 39.09(14) . . ?
O6 Tb2 Tb2 96.43(15) . 4_565 ?
O6 Tb2 Tb2 39.18(13) 4_565 4_565 ?
O6 Tb2 Tb2 39.53(14) . 3_655 ?
O6 Tb2 Tb2 96.38(15) 4_565 3_655 ?
O6 Tb2 S1 141.09(15) 4_565 3_655 ?
O6 Tb2 S1 139.50(16) . 3_655 ?
O6 Tb2 O2 128.9(2) . . ?
O6 Tb2 O2 77.8(2) . 3_655 ?
O6 Tb2 O2 128.4(2) 4_565 3_655 ?
O6 Tb2 O2 77.8(2) 4_565 . ?
O6 Tb2 O3 84.6(3) 4_565 . ?
O6 Tb2 O3 140.9(3) . . ?
O6 Tb2 O4 82.2(3) . . ?
O6 Tb2 O4 141.1(3) 4_565 . ?
O6 Tb2 O5 78.7(2) . . ?
O6 Tb2 O5 77.0(2) 4_565 . ?
O6 Tb2 O6 77.5(3) . 4_565 ?
O6 Tb2 O7 64.5(2) . . ?
O6 Tb2 O7 64.3(2) 4_565 . ?
O7 Tb2 Tb1 50.2(2) . . ?
O7 Tb2 Tb2 45.090(12) . 3_655 ?
O7 Tb2 Tb2 45.090(13) . 4_565 ?
O7 Tb2 S1 114.1(2) . 3_655 ?
C7 S1 Tb2 98.3(3) 4_565 4_565 ?
C7 S1 C9 102.6(6) 4_565 . ?
C9 S1 Tb2 99.4(3) . 4_565 ?
Tb2 O2 Tb2 97.8(2) . 4_565 ?
C8 O2 Tb2 129.3(7) . . ?
C8 O2 Tb2 131.7(7) . 4_565 ?
Tb2 O3 H3A 127.4 . . ?
Tb2 O3 H3B 129.2 . . ?
H3A O3 H3B 103.4 . . ?
Tb2 O4 H4A 128.2 . . ?
Tb2 O4 H4B 129.3 . . ?
H4A O4 H4B 102.5 . . ?
Tb2 O5 H5A 114.8 . . ?
Tb2 O5 H5B 114.6 . . ?
H5A O5 H5B 99.1 . . ?
Tb2 O6 Tb1 103.7(2) . . ?
Tb2 O6 Tb1 103.2(2) 3_655 . ?
Tb2 O6 Tb2 101.3(2) . 3_655 ?
Tb2 O7 Tb1 86.8(2) 4_565 . ?
Tb2 O7 Tb1 86.8(2) 3_655 . ?
Tb2 O7 Tb1 86.8(2) 2_665 . ?
Tb2 O7 Tb1 86.8(2) . . ?
Tb2 O7 Tb2 173.5(4) 2_665 . ?
Tb2 O7 Tb2 89.82(3) 4_565 . ?
Tb2 O7 Tb2 173.5(4) 4_565 3_655 ?
Tb2 O7 Tb2 89.82(3) 3_655 2_665 ?
Tb2 O7 Tb2 89.82(3) 3_655 . ?
Tb2 O7 Tb2 89.82(3) 4_565 2_665 ?
H1B C1 H1A 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 107(2) . . ?
C1 C2 C4 104(2) . . ?
C1 C2 C5 111.8(19) . . ?
C3 C2 C4 117(2) . . ?
C3 C2 C5 109.7(17) . . ?
C5 C2 C4 107.3(19) . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4 H4D 109.5 . . ?
C2 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C6 C5 C2 124.1(16) . . ?
C10 C5 C2 120.7(16) . . ?
C10 C5 C6 115.2(11) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(14) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 S1 119.4(11) . 3_655 ?
C8 C7 S1 120.2(7) . 3_655 ?
C8 C7 C6 120.2(13) . . ?
O2 C8 C7 123.0(10) . . ?
O2 C8 C9 120.5(10) . . ?
C7 C8 C9 116.4(9) . . ?
C8 C9 S1 120.2(8) . . ?
C10 C9 S1 118.4(10) . . ?
C10 C9 C8 121.3(12) . . ?
C5 C10 C9 122.8(14) . . ?
C5 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 S1 C9 C8 6.2(11) 4_565 . . . ?
Tb2 S1 C9 C10 -169.3(11) 4_565 . . . ?
Tb2 O2 C8 C7 9.5(16) . . . . ?
Tb2 O2 C8 C7 173.5(8) 4_565 . . . ?
Tb2 O2 C8 C9 -171.5(8) . . . . ?
Tb2 O2 C8 C9 -7.5(16) 4_565 . . . ?
S1 C7 C8 O2 -0.2(17) 3_655 . . . ?
S1 C7 C8 C9 -179.3(9) 3_655 . . . ?
S1 C9 C10 C5 175.9(15) . . . . ?
O2 C8 C9 S1 -1.4(16) . . . . ?
O2 C8 C9 C10 174.0(12) . . . . ?
C1 C2 C5 C6 131(2) . . . . ?
C1 C2 C5 C10 -48(3) . . . . ?
C2 C5 C6 C7 173.6(19) . . . . ?
C2 C5 C10 C9 -174.3(19) . . . . ?
C3 C2 C5 C6 12(3) . . . . ?
C3 C2 C5 C10 -167(2) . . . . ?
C4 C2 C5 C6 -115(2) . . . . ?
C4 C2 C5 C10 66(3) . . . . ?
C5 C6 C7 S1 -173.7(14) . . . 3_655 ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C5 C10 C9 6(3) . . . . ?
C6 C7 C8 O2 -174.8(12) . . . . ?
C6 C7 C8 C9 6.2(19) . . . . ?
C7 S1 C9 C8 -94.5(10) 4_565 . . . ?
C7 S1 C9 C10 89.9(12) 4_565 . . . ?
C7 C8 C9 S1 177.7(9) . . . . ?
C7 C8 C9 C10 -6.9(19) . . . . ?
C8 C9 C10 C5 0(3) . . . . ?
C10 C5 C6 C7 -7(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 206 electrons were 
found in a volume of 2862Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.76[CH3OH] per Asymmetric Unit 
which account for 207 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.217 -0.847 0.250 1430.6 103.4 '5.76 CH3OH'
2 0.018 0.405 0.750 1430.6 105.4 '5.76 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eeee
_database_code_depnum_ccdc_archive 'CCDC 2189241'
loop_
_audit_author_name
_audit_author_address
'Zi-Xiu Zixiu'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C49 H65 Cl N3 O7.5 S4 Tb2, C45 H56 Cl N O8.5 S4 Tb2, 2(C H4 O)'
_chemical_formula_sum            'C96 H129 Cl2 N4 O18 S8 Tb4'
_chemical_formula_weight         2590.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2571(3)
_cell_length_b                   20.9533(5)
_cell_length_c                   22.9088(6)
_cell_angle_alpha                69.3000(10)
_cell_angle_beta                 83.0000(10)
_cell_angle_gamma                86.5820(10)
_cell_volume                     5461.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19893
_reflns_number_total             22162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         22162
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+20.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O19-H19
 0.87 with sigma of 0.01
 C75-H19
 1.907758 with sigma of 0.02
 Tb1-H19
 2.934366 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C86) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C18(H18A,H18B,H18C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C16(H16), C22(H22), C30(H30), C32(H32), C44(H44),
 C48(H48), C52(H52), C60(H60), C74(H74), C7(H7), C17(H17), C19(H19A), C35(H35),
 C37(H37), C53(H53), C61(H61), C67(H67), C71(H71), C81(H81)
4.c Tetrahedral OH refined with riding coordinates:
 O9(H9)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C28(H28A,H28B,H28C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C11(H11A,H11B,H11C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C75(H75A,H75B,
 H75C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C47(H47A,H47B,H47C),
 C95(H95A,H95B,H95C)
4.e Idealised tetrahedral OH refined as rotating group:
 O17(H17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb3 Tb 0.99135(2) 0.91012(2) 0.60522(2) 0.01640(6) Uani 1 1 d . . . . .
Tb4 Tb 1.21171(2) 0.97655(2) 0.48272(2) 0.01702(6) Uani 1 1 d . . . . .
Cl1 Cl 1.38792(13) 1.01747(8) 0.39255(7) 0.0387(3) Uani 1 1 d . . . . .
S1 S 0.64403(10) 0.94431(7) 0.47642(6) 0.0219(2) Uani 1 1 d . . . . .
S4 S 1.27993(10) 0.87263(6) 0.42627(6) 0.0210(2) Uani 1 1 d . . . . .
S6 S 0.94718(10) 0.76848(6) 0.61787(6) 0.0209(2) Uani 1 1 d . . . . .
S8 S 0.97663(10) 1.04973(6) 0.28580(6) 0.0202(2) Uani 1 1 d . . . . .
O1 O 1.3290(3) 0.89656(19) 0.54550(18) 0.0282(8) Uani 1 1 d . . . . .
O4 O 1.1015(3) 0.87584(17) 0.52873(16) 0.0194(7) Uani 1 1 d . . . . .
O6 O 1.1184(3) 0.99303(17) 0.39318(16) 0.0204(7) Uani 1 1 d . . . . .
O8 O 0.8529(3) 1.02011(17) 0.41531(16) 0.0198(7) Uani 1 1 d . . . . .
O10 O 0.8359(3) 0.90470(17) 0.55538(16) 0.0197(7) Uani 1 1 d . . . . .
O12 O 0.8655(3) 0.8561(2) 0.69733(19) 0.0323(9) Uani 1 1 d . . . . .
O14 O 1.000000 1.000000 0.500000 0.0234(10) Uani 1 2 d S . P . .
O16 O 1.1147(3) 0.8334(2) 0.66998(17) 0.0282(8) Uani 1 1 d . . . . .
N1 N 1.4268(4) 0.8186(2) 0.6167(2) 0.0310(11) Uani 1 1 d . . . . .
N2 N 1.1616(4) 0.7795(3) 0.7694(2) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.7434(5) 0.8767(3) 0.7723(3) 0.0451(13) Uani 1 1 d . . . . .
C1 C 1.1170(4) 0.8149(2) 0.5227(2) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.7188(11) 0.8782(7) 0.2256(6) 0.107(4) Uani 1 1 d . U . . .
H3A H 0.792213 0.897885 0.212381 0.160 Uiso 1 1 calc R U . . .
H3B H 0.689727 0.872444 0.189847 0.160 Uiso 1 1 calc R U . . .
H3C H 0.723610 0.833677 0.259139 0.160 Uiso 1 1 calc R U . . .
C4 C 1.1957(4) 0.8035(3) 0.4766(2) 0.0212(10) Uani 1 1 d . . . . .
C6 C 1.2082(4) 0.9055(3) 0.3578(2) 0.0204(10) Uani 1 1 d . . . . .
C8 C 1.0535(4) 0.7580(3) 0.5607(2) 0.0222(10) Uani 1 1 d . . . . .
C10 C 1.4063(4) 0.8814(3) 0.5793(3) 0.0272(11) Uani 1 1 d . . . . .
H10 H 1.452370 0.916881 0.578051 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6988(4) 0.8603(3) 0.5135(2) 0.0225(10) Uani 1 1 d . . . . .
C14 C 1.2120(4) 0.7394(3) 0.4712(3) 0.0269(11) Uani 1 1 d . . . . .
H14 H 1.266737 0.733812 0.440153 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0724(5) 0.6944(3) 0.5546(3) 0.0288(12) Uani 1 1 d . . . . .
H16 H 1.029811 0.657102 0.582272 0.035 Uiso 1 1 calc R U . . .
C18 C 1.2393(14) 0.6119(9) 0.4469(8) 0.149(6) Uani 1 1 d . U . . .
H18A H 1.263895 0.566246 0.447727 0.224 Uiso 1 1 d R U . . .
H18B H 1.302085 0.642586 0.433107 0.224 Uiso 1 1 d R U . . .
H18C H 1.183385 0.629336 0.417707 0.224 Uiso 1 1 d R U . . .
C20 C 1.1343(4) 0.9616(2) 0.3513(2) 0.0198(10) Uani 1 1 d . . . . .
C22 C 0.6528(5) 0.8044(3) 0.5065(3) 0.0279(11) Uani 1 1 d . . . . .
H22 H 0.591806 0.812075 0.482790 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8285(4) 0.7844(3) 0.5754(2) 0.0221(10) Uani 1 1 d . . . . .
C26 C 1.1507(5) 0.6829(3) 0.5100(3) 0.0329(13) Uani 1 1 d . . . . .
C28 C 1.2439(18) 0.5721(11) 0.5569(10) 0.197(9) Uani 1 1 d . U . . .
H28A H 1.213766 0.577890 0.596382 0.295 Uiso 1 1 calc R U . . .
H28B H 1.318656 0.589930 0.545022 0.295 Uiso 1 1 calc R U . . .
H28C H 1.245890 0.523511 0.562346 0.295 Uiso 1 1 calc R U . . .
C30 C 0.7809(5) 0.7294(3) 0.5680(3) 0.0295(12) Uani 1 1 d . . . . .
H30 H 0.809547 0.684749 0.587423 0.035 Uiso 1 1 calc R U . . .
C32 C 1.0987(4) 0.9517(3) 0.2511(2) 0.0256(11) Uani 1 1 d . . . . .
H32 H 1.060851 0.968348 0.214712 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7899(4) 0.8520(3) 0.5490(2) 0.0220(10) Uani 1 1 d . . . . .
C36 C 0.6925(5) 0.7380(3) 0.5329(3) 0.0305(12) Uani 1 1 d . . . . .
C38 C 0.7040(4) 0.9621(3) 0.3972(2) 0.0232(10) Uani 1 1 d . . . . .
C40 C 1.0770(4) 0.9823(3) 0.2965(2) 0.0202(10) Uani 1 1 d . . . . .
C42 C 0.8039(4) 0.9971(2) 0.3778(2) 0.0188(9) Uani 1 1 d . . . . .
C44 C 0.6515(5) 0.9405(3) 0.3566(3) 0.0309(12) Uani 1 1 d . . . . .
H44 H 0.582309 0.919079 0.371173 0.037 Uiso 1 1 calc R U . . .
C46 C 1.1737(5) 0.8978(3) 0.2572(3) 0.0283(11) Uani 1 1 d . . . . .
C48 C 1.2273(4) 0.8759(3) 0.3114(3) 0.0254(11) Uani 1 1 d . . . . .
H48 H 1.279142 0.839171 0.317106 0.030 Uiso 1 1 calc R U . . .
C50 C 0.8506(4) 1.0056(3) 0.3153(2) 0.0216(10) Uani 1 1 d . . . . .
C52 C 0.7975(5) 0.9828(3) 0.2757(3) 0.0304(12) Uani 1 1 d . . . . .
H52 H 0.830793 0.990193 0.234177 0.036 Uiso 1 1 calc R U . . .
C54 C 1.3583(6) 0.7629(3) 0.6206(3) 0.0425(15) Uani 1 1 d . . . . .
H54A H 1.281520 0.778686 0.618550 0.064 Uiso 1 1 calc R U . . .
H54B H 1.365040 0.725244 0.660286 0.064 Uiso 1 1 calc R U . . .
H54C H 1.382078 0.747117 0.585456 0.064 Uiso 1 1 calc R U . . .
C56 C 0.6975(5) 0.9496(3) 0.2954(3) 0.0367(14) Uani 1 1 d . . . . .
C58 C 0.6442(6) 0.6764(3) 0.5241(4) 0.0431(16) Uani 1 1 d . . . . .
C60 C 0.7795(6) 0.8814(3) 0.7138(3) 0.0400(14) Uani 1 1 d . . . . .
H60 H 0.734784 0.906533 0.681928 0.048 Uiso 1 1 calc R U . . .
C62 C 1.5198(5) 0.8029(4) 0.6540(3) 0.0425(16) Uani 1 1 d . . . . .
H62A H 1.561449 0.844454 0.644822 0.064 Uiso 1 1 calc R U . . .
H62B H 1.567706 0.768502 0.643403 0.064 Uiso 1 1 calc R U . . .
H62C H 1.492792 0.785194 0.698690 0.064 Uiso 1 1 calc R U . . .
C64 C 1.2562(6) 0.8209(3) 0.7593(3) 0.0415(15) Uani 1 1 d . . . . .
H64A H 1.244413 0.849362 0.785529 0.062 Uiso 1 1 calc R U . . .
H64B H 1.267439 0.850162 0.714997 0.062 Uiso 1 1 calc R U . . .
H64C H 1.321183 0.791437 0.770378 0.062 Uiso 1 1 calc R U . . .
C66 C 0.8084(8) 0.8409(5) 0.8258(4) 0.067(2) Uani 1 1 d . . . . .
H66A H 0.872785 0.818358 0.811218 0.100 Uiso 1 1 calc R U . . .
H66B H 0.762650 0.806714 0.858758 0.100 Uiso 1 1 calc R U . . .
H66C H 0.832529 0.874094 0.842569 0.100 Uiso 1 1 calc R U . . .
C68 C 1.1961(6) 0.8680(3) 0.2047(3) 0.0399(15) Uani 1 1 d . . . . .
C70 C 1.1354(6) 0.7272(4) 0.8299(3) 0.0443(16) Uani 1 1 d . . . . .
H70A H 1.193902 0.692202 0.837660 0.066 Uiso 1 1 calc R U . . .
H70B H 1.065605 0.706328 0.830446 0.066 Uiso 1 1 calc R U . . .
H70C H 1.128717 0.747564 0.862696 0.066 Uiso 1 1 calc R U . . .
C72 C 1.1694(7) 0.6121(3) 0.5039(4) 0.053(2) Uani 1 1 d . . . . .
C74 C 1.0983(5) 0.7909(3) 0.7229(3) 0.0330(13) Uani 1 1 d . . . . .
H74 H 1.034911 0.763711 0.731755 0.040 Uiso 1 1 calc R U . . .
C76 C 1.2758(7) 0.8070(4) 0.2212(4) 0.059(2) Uani 1 1 d . . . . .
H76A H 1.345804 0.821098 0.228958 0.088 Uiso 1 1 calc R U . . .
H76B H 1.288253 0.789778 0.186280 0.088 Uiso 1 1 calc R U . . .
H76C H 1.244465 0.770831 0.259003 0.088 Uiso 1 1 calc R U . . .
C78 C 0.5528(7) 0.6966(4) 0.4815(4) 0.064(2) Uani 1 1 d . . . . .
H78A H 0.525399 0.655688 0.477054 0.096 Uiso 1 1 calc R U . . .
H78B H 0.581351 0.728054 0.440112 0.096 Uiso 1 1 calc R U . . .
H78C H 0.492710 0.718965 0.499729 0.096 Uiso 1 1 calc R U . . .
C80 C 0.6398(7) 0.9102(5) 0.7853(4) 0.074(3) Uani 1 1 d . . . . .
H80A H 0.611015 0.937165 0.745664 0.111 Uiso 1 1 calc R U . . .
H80B H 0.652668 0.940286 0.808132 0.111 Uiso 1 1 calc R U . . .
H80C H 0.586392 0.875579 0.810860 0.111 Uiso 1 1 calc R U . . .
C82 C 0.6424(7) 0.9258(5) 0.2499(4) 0.064(2) Uani 1 1 d . . . . .
C84 C 1.0875(7) 0.8455(5) 0.1913(4) 0.064(2) Uani 1 1 d . . . . .
H84A H 1.052537 0.811970 0.229775 0.096 Uiso 1 1 calc R U . . .
H84B H 1.102446 0.824936 0.158736 0.096 Uiso 1 1 calc R U . . .
H84C H 1.038353 0.885263 0.176877 0.096 Uiso 1 1 calc R U . . .
C86 C 0.5325(9) 0.8923(6) 0.2798(6) 0.091(3) Uani 1 1 d . U . . .
H86A H 0.545263 0.848691 0.313113 0.136 Uiso 1 1 calc R U . . .
H86B H 0.494582 0.884279 0.247836 0.136 Uiso 1 1 calc R U . . .
H86C H 0.487082 0.922364 0.297713 0.136 Uiso 1 1 calc R U . . .
C88 C 1.2482(8) 0.9234(5) 0.1443(4) 0.068(2) Uani 1 1 d . . . . .
H88A H 1.193140 0.959053 0.127718 0.101 Uiso 1 1 calc R U . . .
H88B H 1.273914 0.902570 0.112813 0.101 Uiso 1 1 calc R U . . .
H88C H 1.310457 0.943458 0.154267 0.101 Uiso 1 1 calc R U . . .
C90 C 0.5976(8) 0.6270(4) 0.5889(4) 0.070(3) Uani 1 1 d . . . . .
H90A H 0.548334 0.652172 0.610460 0.106 Uiso 1 1 calc R U . . .
H90B H 0.658171 0.606271 0.614021 0.106 Uiso 1 1 calc R U . . .
H90C H 0.556591 0.591132 0.583381 0.106 Uiso 1 1 calc R U . . .
C92 C 0.7342(8) 0.6390(5) 0.4965(6) 0.083(3) Uani 1 1 d . . . . .
H92A H 0.705355 0.596454 0.496251 0.125 Uiso 1 1 calc R U . . .
H92B H 0.796049 0.628482 0.521962 0.125 Uiso 1 1 calc R U . . .
H92C H 0.759310 0.667869 0.453425 0.125 Uiso 1 1 calc R U . . .
C94 C 0.6148(11) 0.9886(8) 0.1947(5) 0.129(6) Uani 1 1 d . . . . .
H94A H 0.565495 1.019145 0.210076 0.194 Uiso 1 1 calc R U . . .
H94B H 0.578588 0.974535 0.165471 0.194 Uiso 1 1 calc R U . . .
H94C H 0.682600 1.012477 0.173091 0.194 Uiso 1 1 calc R U . . .
C96 C 1.0725(13) 0.5697(8) 0.5232(8) 0.132(5) Uani 1 1 d . U . . .
H96A H 1.023297 0.584746 0.490010 0.198 Uiso 1 1 calc R U . . .
H96B H 1.034188 0.573657 0.561867 0.198 Uiso 1 1 calc R U . . .
H96C H 1.094917 0.521995 0.530600 0.198 Uiso 1 1 calc R U . . .
Tb1 Tb 0.47041(2) 0.40713(2) 1.10762(2) 0.01786(6) Uani 1 1 d D . . . .
Tb2 Tb 0.30181(2) 0.48792(2) 0.98151(2) 0.01840(6) Uani 1 1 d . . . . .
Cl2 Cl 0.58301(12) 0.33886(7) 1.20794(7) 0.0338(3) Uani 1 1 d . . . . .
S2 S 0.86746(10) 0.42601(7) 0.97855(6) 0.0231(3) Uani 1 1 d . . . . .
S3 S 0.25974(10) 0.39112(7) 0.91955(6) 0.0227(2) Uani 1 1 d . . . . .
S5 S 0.51617(11) 0.26531(6) 1.11319(6) 0.0229(2) Uani 1 1 d . . . . .
S7 S 0.61121(10) 0.55132(6) 0.78473(6) 0.0221(2) Uani 1 1 d . . . . .
O2 O 0.1396(4) 0.3243(3) 1.1160(3) 0.0594(15) Uani 1 1 d . . . . .
O3 O 0.4306(3) 0.49914(18) 0.89176(16) 0.0211(7) Uani 1 1 d . . . . .
O5 O 0.1491(3) 0.4221(2) 1.0363(2) 0.0364(10) Uani 1 1 d . . . . .
O7 O 0.500000 0.500000 1.000000 0.0229(10) Uani 1 2 d S . P . .
O11 O 0.6806(3) 0.51473(18) 0.91511(16) 0.0213(7) Uani 1 1 d . . . . .
O13 O 0.3874(3) 0.38042(17) 1.02892(16) 0.0211(7) Uani 1 1 d . . . . .
O15 O 0.1930(3) 0.5396(2) 0.89602(19) 0.0333(9) Uani 1 1 d . . . . .
O18 O 0.6435(3) 0.39609(17) 1.05219(16) 0.0212(7) Uani 1 1 d . . . . .
O19 O 0.3136(3) 0.3389(2) 1.16566(18) 0.0289(8) Uani 1 1 d D . . . .
H19 H 0.258(3) 0.339(3) 1.1455(11) 0.043 Uiso 1 1 d D U . . .
N3 N 0.0959(5) 0.5732(3) 0.8118(3) 0.0524(16) Uani 1 1 d . . . . .
C2 C 0.8166(5) 0.2217(3) 1.0369(2) 0.0276(11) Uani 1 1 d . . . . .
C5 C 0.3814(6) 0.1311(3) 0.9778(3) 0.0420(15) Uani 1 1 d . . . . .
C7 C 0.9055(4) 0.4182(3) 0.8603(3) 0.0284(11) Uani 1 1 d . . . . .
H7 H 0.967977 0.391516 0.876045 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5112(4) 0.4895(3) 0.7938(2) 0.0219(10) Uani 1 1 d . . . . .
C11 C 0.4271(10) 0.0697(6) 1.0300(5) 0.089(3) Uani 1 1 d . U . . .
H11A H 0.501959 0.079271 1.035054 0.133 Uiso 1 1 calc R U . . .
H11B H 0.428066 0.028883 1.018463 0.133 Uiso 1 1 calc R U . . .
H11C H 0.380099 0.062098 1.069583 0.133 Uiso 1 1 calc R U . . .
C13 C 0.6978(4) 0.3408(3) 1.0475(2) 0.0221(10) Uani 1 1 d . . . . .
C15 C 0.3847(4) 0.3230(2) 1.0178(2) 0.0210(10) Uani 1 1 d . . . . .
C17 C 0.8614(5) 0.2862(3) 1.0108(3) 0.0291(12) Uani 1 1 d . . . . .
H17 H 0.933528 0.290861 0.989391 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3612(5) 0.3912(3) 0.8052(3) 0.0273(11) Uani 1 1 d . . . . .
H19A H 0.309292 0.357288 0.810021 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9687(9) 0.1749(5) 0.9790(5) 0.090(4) Uani 1 1 d . . . . .
H21A H 0.938594 0.207152 0.941727 0.134 Uiso 1 1 calc R U . . .
H21B H 0.995229 0.133566 0.970710 0.134 Uiso 1 1 calc R U . . .
H21C H 1.029824 0.195980 0.988968 0.134 Uiso 1 1 calc R U . . .
C23 C 1.0150(11) 0.4481(7) 0.7027(6) 0.106(4) Uani 1 1 d . U . . .
H23A H 0.963880 0.485139 0.683115 0.159 Uiso 1 1 calc R U . . .
H23B H 1.047004 0.427753 0.671797 0.159 Uiso 1 1 calc R U . . .
H23C H 1.073699 0.466238 0.717432 0.159 Uiso 1 1 calc R U . . .
C25 C 0.4416(15) 0.4316(9) 0.6361(8) 0.151(6) Uani 1 1 d . U . . .
H25A H 0.426020 0.410319 0.606252 0.226 Uiso 1 1 calc R U . . .
H25B H 0.513801 0.452832 0.623163 0.226 Uiso 1 1 calc R U . . .
H25C H 0.385041 0.466419 0.637044 0.226 Uiso 1 1 calc R U . . .
C27 C 0.8046(4) 0.3446(3) 1.0150(2) 0.0235(10) Uani 1 1 d . . . . .
C29 C 0.6525(4) 0.2750(3) 1.0739(2) 0.0220(10) Uani 1 1 d . . . . .
C31 C 0.3804(5) 0.1971(3) 0.9930(3) 0.0300(12) Uani 1 1 d . . . . .
C33 C 0.7463(4) 0.4878(2) 0.8783(2) 0.0198(10) Uani 1 1 d . . . . .
C35 C 0.7116(5) 0.2174(3) 1.0690(3) 0.0273(11) Uani 1 1 d . . . . .
H35 H 0.678941 0.173857 1.088206 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5112(5) 0.4602(3) 0.7472(3) 0.0277(11) Uani 1 1 d . . . . .
H37 H 0.563915 0.474823 0.711319 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8809(6) 0.1568(3) 1.0332(3) 0.0415(15) Uani 1 1 d . . . . .
C41 C 0.4412(6) 0.3785(4) 0.7000(3) 0.0404(15) Uani 1 1 d . . . . .
C43 C 0.8026(9) 0.1104(5) 1.0190(6) 0.093(4) Uani 1 1 d . . . . .
H43A H 0.746657 0.092641 1.054912 0.140 Uiso 1 1 calc R U . . .
H43B H 0.844646 0.072208 1.011553 0.140 Uiso 1 1 calc R U . . .
H43C H 0.766751 0.136771 0.981662 0.140 Uiso 1 1 calc R U . . .
C45 C 0.8784(9) 0.3568(6) 0.7310(6) 0.091(3) Uani 1 1 d . U . . .
H45A H 0.829721 0.327317 0.766112 0.136 Uiso 1 1 calc R U . . .
H45B H 0.922945 0.328879 0.710285 0.136 Uiso 1 1 calc R U . . .
H45C H 0.834038 0.389825 0.700788 0.136 Uiso 1 1 calc R U . . .
C49 C 0.5445(13) 0.3392(9) 0.6993(8) 0.142(6) Uani 1 1 d . U . . .
H49A H 0.541984 0.312503 0.671941 0.213 Uiso 1 1 calc R U . . .
H49B H 0.554103 0.308338 0.741971 0.213 Uiso 1 1 calc R U . . .
H49C H 0.606247 0.370563 0.683436 0.213 Uiso 1 1 calc R U . . .
C51 C 0.3528(15) 0.3294(10) 0.7111(9) 0.162(7) Uani 1 1 d . U . . .
H51A H 0.283163 0.348239 0.724498 0.244 Uiso 1 1 calc R U . . .
H51B H 0.370374 0.286447 0.743998 0.244 Uiso 1 1 calc R U . . .
H51C H 0.346266 0.320931 0.672301 0.244 Uiso 1 1 calc R U . . .
C53 C 0.4376(5) 0.2029(3) 1.0397(3) 0.0282(11) Uani 1 1 d . . . . .
H53 H 0.476610 0.164004 1.064139 0.034 Uiso 1 1 calc R U . . .
C55 C 0.8379(4) 0.4459(3) 0.8992(2) 0.0213(10) Uani 1 1 d . . . . .
C57 C 0.4403(4) 0.2626(3) 1.0522(2) 0.0219(10) Uani 1 1 d . . . . .
C59 C 0.3275(4) 0.3173(3) 0.9690(2) 0.0237(10) Uani 1 1 d . . . . .
C61 C 0.3253(5) 0.2563(3) 0.9577(3) 0.0286(11) Uani 1 1 d . . . . .
H61 H 0.285456 0.254697 0.925156 0.034 Uiso 1 1 calc R U . . .
C63 C 0.7258(4) 0.4991(3) 0.8154(2) 0.0216(10) Uani 1 1 d . . . . .
C65 C 0.3592(4) 0.4200(3) 0.8519(2) 0.0226(10) Uani 1 1 d . . . . .
C67 C 0.7941(4) 0.4700(3) 0.7774(2) 0.0274(11) Uani 1 1 d . . . . .
H67 H 0.778125 0.478736 0.735720 0.033 Uiso 1 1 calc R U . . .
C69 C 0.8844(5) 0.4285(3) 0.7990(3) 0.0305(12) Uani 1 1 d . . . . .
C71 C 0.1170(6) 0.3673(4) 1.0653(3) 0.0448(17) Uani 1 1 d . . . . .
H71 H 0.063062 0.352750 1.046499 0.054 Uiso 1 1 calc R U . . .
C73 C 0.4323(4) 0.4708(3) 0.8476(2) 0.0203(10) Uani 1 1 d . . . . .
C75 C 0.2911(6) 0.2944(4) 1.2295(3) 0.0448(16) Uani 1 1 d D . . . .
H75A H 0.218057 0.274881 1.235570 0.067 Uiso 1 1 calc R U . . .
H75B H 0.293142 0.320296 1.257524 0.067 Uiso 1 1 calc R U . . .
H75C H 0.346584 0.257581 1.238966 0.067 Uiso 1 1 calc R U . . .
C77 C 0.4372(5) 0.4108(3) 0.7519(3) 0.0295(12) Uani 1 1 d . . . . .
C79 C 0.9555(6) 0.3957(4) 0.7561(3) 0.0459(16) Uani 1 1 d . . . . .
C81 C 0.1040(6) 0.5498(4) 0.8742(3) 0.0446(16) Uani 1 1 d . . . . .
H81 H 0.038409 0.540923 0.902299 0.054 Uiso 1 1 calc R U . . .
C83 C -0.0121(7) 0.5902(5) 0.7892(5) 0.066(2) Uani 1 1 d . . . . .
H83A H -0.029160 0.558203 0.769133 0.098 Uiso 1 1 calc R U . . .
H83B H -0.012027 0.636773 0.758622 0.098 Uiso 1 1 calc R U . . .
H83C H -0.067796 0.586906 0.824613 0.098 Uiso 1 1 calc R U . . .
C85 C 1.0296(9) 0.3386(5) 0.7935(5) 0.081(3) Uani 1 1 d . . . . .
H85A H 1.080312 0.357256 0.813016 0.121 Uiso 1 1 calc R U . . .
H85B H 1.071763 0.317916 0.765293 0.121 Uiso 1 1 calc R U . . .
H85C H 0.984390 0.303773 0.826165 0.121 Uiso 1 1 calc R U . . .
C87 C 0.1908(8) 0.5818(6) 0.7657(5) 0.084(3) Uani 1 1 d . . . . .
H87A H 0.256305 0.587621 0.783856 0.126 Uiso 1 1 calc R U . . .
H87B H 0.179693 0.622255 0.728771 0.126 Uiso 1 1 calc R U . . .
H87C H 0.200749 0.541428 0.753364 0.126 Uiso 1 1 calc R U . . .
C89 C 0.2707(10) 0.1158(6) 0.9663(6) 0.096(3) Uani 1 1 d . U . . .
H89A H 0.216442 0.117804 1.000810 0.144 Uiso 1 1 calc R U . . .
H89B H 0.271827 0.069963 0.963857 0.144 Uiso 1 1 calc R U . . .
H89C H 0.250793 0.149384 0.926720 0.144 Uiso 1 1 calc R U . . .
C91 C 0.4603(10) 0.1392(6) 0.9192(6) 0.101(4) Uani 1 1 d . . . . .
H91A H 0.442762 0.181732 0.885790 0.151 Uiso 1 1 calc R U . . .
H91B H 0.453212 0.100523 0.905433 0.151 Uiso 1 1 calc R U . . .
H91C H 0.535876 0.140670 0.928526 0.151 Uiso 1 1 calc R U . . .
C93 C 0.9216(10) 0.1178(6) 1.0954(5) 0.089(3) Uani 1 1 d . U . . .
H93A H 0.985354 0.140668 1.100482 0.133 Uiso 1 1 calc R U . . .
H93B H 0.942911 0.071337 1.097283 0.133 Uiso 1 1 calc R U . . .
H93C H 0.863042 0.115859 1.129176 0.133 Uiso 1 1 calc R U . . .
O17 O 1.3735(8) 0.6849(5) 0.1101(5) 0.123(3) Uani 1 1 d . . . . .
H17A H 1.389334 0.675680 0.146933 0.185 Uiso 1 1 calc R U . . .
C47 C 1.2979(9) 0.7340(6) 0.0979(5) 0.089(4) Uani 1 1 d . . . . .
H47A H 1.271025 0.739816 0.057688 0.133 Uiso 1 1 calc R U . . .
H47B H 1.329910 0.776729 0.095482 0.133 Uiso 1 1 calc R U . . .
H47C H 1.236634 0.721921 0.131306 0.133 Uiso 1 1 calc R U . . .
O9 O 0.9297(9) 0.8153(6) 0.3996(6) 0.155(4) Uani 1 1 d . U . . .
H9 H 0.968452 0.847684 0.375157 0.233 Uiso 1 1 calc R U . . .
C95 C 0.9068(17) 0.7754(11) 0.3694(10) 0.172(8) Uani 1 1 d . U . . .
H95A H 0.948765 0.789798 0.327748 0.259 Uiso 1 1 calc R U . . .
H95B H 0.827974 0.778814 0.364776 0.259 Uiso 1 1 calc R U . . .
H95C H 0.926561 0.728094 0.393094 0.259 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb3 Tb4 3.5983(3) . ?
Tb3 Tb4 3.6094(3) 2_776 ?
Tb3 S6 2.9547(12) . ?
Tb3 S8 2.9762(12) 2_776 ?
Tb3 O4 2.368(3) . ?
Tb3 O6 2.376(3) 2_776 ?
Tb3 O8 2.373(3) 2_776 ?
Tb3 O10 2.366(3) . ?
Tb3 O12 2.416(4) . ?
Tb3 O14 2.4740(2) . ?
Tb3 O16 2.376(4) . ?
Tb4 Cl1 2.7474(15) . ?
Tb4 S1 2.9330(12) 2_776 ?
Tb4 S4 2.9364(13) . ?
Tb4 O1 2.336(4) . ?
Tb4 O4 2.410(3) . ?
Tb4 O6 2.379(3) . ?
Tb4 O8 2.397(3) 2_776 ?
Tb4 O10 2.389(3) 2_776 ?
Tb4 O14 2.6205(2) . ?
S1 C12 1.793(5) . ?
S1 C38 1.790(5) . ?
S4 C4 1.790(5) . ?
S4 C6 1.792(5) . ?
S6 C8 1.793(5) . ?
S6 C24 1.799(5) . ?
S8 C40 1.787(5) . ?
S8 C50 1.781(5) . ?
O1 C10 1.252(6) . ?
O4 C1 1.332(6) . ?
O6 C20 1.334(6) . ?
O8 C42 1.335(6) . ?
O10 C34 1.329(6) . ?
O12 C60 1.230(8) . ?
O16 C74 1.225(7) . ?
N1 C10 1.322(7) . ?
N1 C54 1.449(8) . ?
N1 C62 1.460(7) . ?
N2 C64 1.436(8) . ?
N2 C70 1.443(8) . ?
N2 C74 1.340(8) . ?
N4 C60 1.329(9) . ?
N4 C66 1.488(10) . ?
N4 C80 1.464(9) . ?
C1 C4 1.418(7) . ?
C1 C8 1.414(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C82 1.529(15) . ?
C4 C14 1.392(7) . ?
C6 C20 1.416(7) . ?
C6 C48 1.398(7) . ?
C8 C16 1.391(7) . ?
C10 H10 0.9500 . ?
C12 C22 1.394(7) . ?
C12 C34 1.427(7) . ?
C14 H14 0.9500 . ?
C14 C26 1.399(8) . ?
C16 H16 0.9500 . ?
C16 C26 1.390(8) . ?
C18 H18A 0.9802 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9799 . ?
C18 C72 1.473(18) . ?
C20 C40 1.431(7) . ?
C22 H22 0.9500 . ?
C22 C36 1.392(8) . ?
C24 C30 1.392(7) . ?
C24 C34 1.407(7) . ?
C26 C72 1.539(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C72 1.57(2) . ?
C30 H30 0.9500 . ?
C30 C36 1.391(8) . ?
C32 H32 0.9500 . ?
C32 C40 1.394(7) . ?
C32 C46 1.392(8) . ?
C36 C58 1.538(7) . ?
C38 C42 1.407(7) . ?
C38 C44 1.400(7) . ?
C42 C50 1.428(7) . ?
C44 H44 0.9500 . ?
C44 C56 1.397(8) . ?
C46 C48 1.395(8) . ?
C46 C68 1.531(7) . ?
C48 H48 0.9500 . ?
C50 C52 1.402(7) . ?
C52 H52 0.9500 . ?
C52 C56 1.391(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C82 1.540(8) . ?
C58 C78 1.519(10) . ?
C58 C90 1.542(11) . ?
C58 C92 1.520(12) . ?
C60 H60 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 C76 1.527(10) . ?
C68 C84 1.537(10) . ?
C68 C88 1.551(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 C96 1.455(16) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 C86 1.524(13) . ?
C82 C94 1.523(15) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Tb1 Tb2 3.6144(3) . ?
Tb1 Tb2 3.6010(3) 2_667 ?
Tb1 Cl2 2.7288(14) . ?
Tb1 S5 2.9516(13) . ?
Tb1 S7 2.9416(13) 2_667 ?
Tb1 O3 2.374(3) 2_667 ?
Tb1 O7 2.5438(2) . ?
Tb1 O11 2.377(3) 2_667 ?
Tb1 O13 2.414(3) . ?
Tb1 O18 2.378(3) . ?
Tb1 O19 2.422(4) . ?
Tb2 S2 2.9416(13) 2_667 ?
Tb2 S3 2.9551(13) . ?
Tb2 O3 2.385(3) . ?
Tb2 O5 2.343(4) . ?
Tb2 O7 2.5582(2) . ?
Tb2 O11 2.385(3) 2_667 ?
Tb2 O13 2.371(3) . ?
Tb2 O15 2.398(4) . ?
Tb2 O18 2.386(3) 2_667 ?
S2 C27 1.787(5) . ?
S2 C55 1.794(5) . ?
S3 C59 1.790(5) . ?
S3 C65 1.794(5) . ?
S5 C29 1.785(5) . ?
S5 C57 1.789(5) . ?
S7 C9 1.778(5) . ?
S7 C63 1.783(5) . ?
O2 C71 1.243(8) . ?
O3 C73 1.339(6) . ?
O5 C71 1.169(8) . ?
O11 C33 1.339(6) . ?
O13 C15 1.317(6) . ?
O15 C81 1.232(8) . ?
O18 C13 1.332(6) . ?
O19 H19 0.870(9) . ?
O19 C75 1.432(7) . ?
N3 C81 1.352(9) . ?
N3 C83 1.459(10) . ?
N3 C87 1.445(11) . ?
C2 C17 1.386(8) . ?
C2 C35 1.393(8) . ?
C2 C39 1.555(8) . ?
C5 C11 1.545(13) . ?
C5 C31 1.538(7) . ?
C5 C89 1.488(13) . ?
C5 C91 1.520(12) . ?
C7 H7 0.9500 . ?
C7 C55 1.394(7) . ?
C7 C69 1.399(8) . ?
C9 C37 1.406(7) . ?
C9 C73 1.422(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C27 1.418(7) . ?
C13 C29 1.414(7) . ?
C15 C57 1.417(7) . ?
C15 C59 1.432(7) . ?
C17 H17 0.9500 . ?
C17 C27 1.398(7) . ?
C19 H19A 0.9500 . ?
C19 C65 1.400(7) . ?
C19 C77 1.395(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C39 1.495(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C79 1.470(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C41 1.493(17) . ?
C29 C35 1.403(7) . ?
C31 C53 1.392(8) . ?
C31 C61 1.405(8) . ?
C33 C55 1.406(7) . ?
C33 C63 1.427(7) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C37 C77 1.384(8) . ?
C39 C43 1.544(12) . ?
C39 C93 1.499(12) . ?
C41 C49 1.470(17) . ?
C41 C51 1.475(18) . ?
C41 C77 1.557(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C79 1.565(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C57 1.382(7) . ?
C59 C61 1.395(7) . ?
C61 H61 0.9500 . ?
C63 C67 1.402(7) . ?
C65 C73 1.400(7) . ?
C67 H67 0.9500 . ?
C67 C69 1.392(8) . ?
C69 C79 1.548(8) . ?
C71 H71 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C79 C85 1.526(12) . ?
C81 H81 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O17 H17A 0.8400 . ?
O17 C47 1.319(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C95 1.32(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb4 Tb3 Tb4 93.295(7) . 2_776 ?
S6 Tb3 Tb4 109.57(3) . . ?
S6 Tb3 Tb4 109.27(2) . 2_776 ?
S6 Tb3 S8 122.82(3) . 2_776 ?
S8 Tb3 Tb4 108.65(2) 2_776 2_776 ?
S8 Tb3 Tb4 109.22(2) 2_776 . ?
O4 Tb3 Tb4 103.52(8) . 2_776 ?
O4 Tb3 Tb4 41.59(8) . . ?
O4 Tb3 S6 68.14(8) . . ?
O4 Tb3 S8 137.86(9) . 2_776 ?
O4 Tb3 O6 136.64(11) . 2_776 ?
O4 Tb3 O8 78.53(12) . 2_776 ?
O4 Tb3 O12 136.50(12) . . ?
O4 Tb3 O14 68.07(8) . . ?
O4 Tb3 O16 80.34(12) . . ?
O6 Tb3 Tb4 105.05(8) 2_776 . ?
O6 Tb3 Tb4 40.64(8) 2_776 2_776 ?
O6 Tb3 S6 135.33(9) 2_776 . ?
O6 Tb3 S8 68.03(8) 2_776 2_776 ?
O6 Tb3 O12 80.92(13) 2_776 . ?
O6 Tb3 O14 68.61(8) 2_776 . ?
O6 Tb3 O16 136.95(12) 2_776 . ?
O8 Tb3 Tb4 41.28(8) 2_776 . ?
O8 Tb3 Tb4 103.79(8) 2_776 2_776 ?
O8 Tb3 S6 137.28(9) 2_776 . ?
O8 Tb3 S8 68.02(8) 2_776 2_776 ?
O8 Tb3 O6 87.34(12) 2_776 2_776 ?
O8 Tb3 O12 134.20(13) 2_776 . ?
O8 Tb3 O14 68.12(8) 2_776 . ?
O8 Tb3 O16 78.95(13) 2_776 . ?
O10 Tb3 Tb4 106.73(8) . . ?
O10 Tb3 Tb4 40.87(8) . 2_776 ?
O10 Tb3 S6 68.40(8) . . ?
O10 Tb3 S8 133.73(9) . 2_776 ?
O10 Tb3 O4 88.35(12) . . ?
O10 Tb3 O6 75.28(12) . 2_776 ?
O10 Tb3 O8 138.04(11) . 2_776 ?
O10 Tb3 O12 81.00(13) . . ?
O10 Tb3 O14 69.98(8) . . ?
O10 Tb3 O16 138.15(13) . . ?
O12 Tb3 Tb4 95.49(10) . 2_776 ?
O12 Tb3 Tb4 171.11(11) . . ?
O12 Tb3 S6 68.72(10) . . ?
O12 Tb3 S8 66.50(10) . 2_776 ?
O12 Tb3 O14 142.02(10) . . ?
O14 Tb3 Tb4 46.554(6) . 2_776 ?
O14 Tb3 Tb4 46.741(5) . . ?
O14 Tb3 S6 118.97(3) . . ?
O14 Tb3 S8 118.21(2) . 2_776 ?
O16 Tb3 Tb4 175.59(9) . 2_776 ?
O16 Tb3 Tb4 91.03(10) . . ?
O16 Tb3 S6 69.99(10) . . ?
O16 Tb3 S8 68.99(10) . 2_776 ?
O16 Tb3 O12 80.17(14) . . ?
O16 Tb3 O14 137.76(10) . . ?
Tb3 Tb4 Tb3 86.704(7) . 2_776 ?
Cl1 Tb4 Tb3 97.23(4) . 2_776 ?
Cl1 Tb4 Tb3 175.53(4) . . ?
Cl1 Tb4 S1 72.04(4) . 2_776 ?
Cl1 Tb4 S4 68.02(4) . . ?
S1 Tb4 Tb3 109.06(3) 2_776 2_776 ?
S1 Tb4 Tb3 108.74(3) 2_776 . ?
S1 Tb4 S4 126.73(4) 2_776 . ?
S4 Tb4 Tb3 109.59(3) . 2_776 ?
S4 Tb4 Tb3 108.70(3) . . ?
O1 Tb4 Tb3 174.43(10) . 2_776 ?
O1 Tb4 Tb3 88.05(10) . . ?
O1 Tb4 Cl1 87.95(10) . . ?
O1 Tb4 S1 74.46(10) . 2_776 ?
O1 Tb4 S4 70.40(10) . . ?
O1 Tb4 O4 76.48(12) . . ?
O1 Tb4 O6 139.07(13) . . ?
O1 Tb4 O8 78.55(13) . 2_776 ?
O1 Tb4 O10 143.14(12) . 2_776 ?
O1 Tb4 O14 131.46(10) . . ?
O4 Tb4 Tb3 98.27(8) . 2_776 ?
O4 Tb4 Tb3 40.70(8) . . ?
O4 Tb4 Cl1 136.05(9) . . ?
O4 Tb4 S1 138.13(8) . 2_776 ?
O4 Tb4 S4 68.05(8) . . ?
O4 Tb4 O14 65.08(8) . . ?
O6 Tb4 Tb3 40.58(8) . 2_776 ?
O6 Tb4 Tb3 99.91(8) . . ?
O6 Tb4 Cl1 81.88(9) . . ?
O6 Tb4 S1 137.05(9) . 2_776 ?
O6 Tb4 S4 69.01(8) . . ?
O6 Tb4 O4 83.80(12) . . ?
O6 Tb4 O8 131.47(12) . 2_776 ?
O6 Tb4 O10 74.79(11) . 2_776 ?
O6 Tb4 O14 66.12(8) . . ?
O8 Tb4 Tb3 98.61(8) 2_776 2_776 ?
O8 Tb4 Tb3 40.78(8) 2_776 . ?
O8 Tb4 Cl1 139.87(8) 2_776 . ?
O8 Tb4 S1 67.97(8) 2_776 2_776 ?
O8 Tb4 S4 137.58(9) 2_776 . ?
O8 Tb4 O4 77.25(11) 2_776 . ?
O8 Tb4 O14 65.37(8) 2_776 . ?
O10 Tb4 Tb3 101.43(8) 2_776 . ?
O10 Tb4 Tb3 40.37(8) 2_776 2_776 ?
O10 Tb4 Cl1 82.97(9) 2_776 . ?
O10 Tb4 S1 68.75(8) 2_776 2_776 ?
O10 Tb4 S4 135.91(9) 2_776 . ?
O10 Tb4 O4 132.13(11) 2_776 . ?
O10 Tb4 O8 85.71(12) 2_776 2_776 ?
O10 Tb4 O14 67.14(8) 2_776 . ?
O14 Tb4 Tb3 43.268(5) . 2_776 ?
O14 Tb4 Tb3 43.436(5) . . ?
O14 Tb4 Cl1 140.45(4) . . ?
O14 Tb4 S1 116.45(3) . 2_776 ?
O14 Tb4 S4 116.81(3) . . ?
C12 S1 Tb4 99.67(16) . 2_776 ?
C38 S1 Tb4 100.06(17) . 2_776 ?
C38 S1 C12 100.7(2) . . ?
C4 S4 Tb4 100.08(17) . . ?
C4 S4 C6 102.7(2) . . ?
C6 S4 Tb4 98.93(16) . . ?
C8 S6 Tb3 99.01(17) . . ?
C8 S6 C24 101.6(2) . . ?
C24 S6 Tb3 99.00(17) . . ?
C40 S8 Tb3 99.23(16) . 2_776 ?
C50 S8 Tb3 99.20(17) . 2_776 ?
C50 S8 C40 103.2(2) . . ?
C10 O1 Tb4 151.4(4) . . ?
Tb3 O4 Tb4 97.71(12) . . ?
C1 O4 Tb3 130.9(3) . . ?
C1 O4 Tb4 129.6(3) . . ?
Tb3 O6 Tb4 98.77(12) 2_776 . ?
C20 O6 Tb3 131.4(3) . 2_776 ?
C20 O6 Tb4 129.4(3) . . ?
Tb3 O8 Tb4 97.93(12) 2_776 2_776 ?
C42 O8 Tb3 131.1(3) . 2_776 ?
C42 O8 Tb4 129.9(3) . 2_776 ?
Tb3 O10 Tb4 98.76(12) . 2_776 ?
C34 O10 Tb3 130.9(3) . . ?
C34 O10 Tb4 130.3(3) . 2_776 ?
C60 O12 Tb3 126.0(4) . . ?
Tb3 O14 Tb3 180.0 2_776 . ?
Tb3 O14 Tb4 90.177(7) 2_776 . ?
Tb3 O14 Tb4 89.823(7) . . ?
Tb3 O14 Tb4 89.823(7) 2_776 2_776 ?
Tb3 O14 Tb4 90.178(7) . 2_776 ?
Tb4 O14 Tb4 180.0 2_776 . ?
C74 O16 Tb3 130.6(4) . . ?
C10 N1 C54 120.4(5) . . ?
C10 N1 C62 121.4(5) . . ?
C54 N1 C62 118.2(5) . . ?
C64 N2 C70 119.4(5) . . ?
C74 N2 C64 119.3(5) . . ?
C74 N2 C70 121.2(5) . . ?
C60 N4 C66 121.8(6) . . ?
C60 N4 C80 120.2(7) . . ?
C80 N4 C66 117.9(7) . . ?
O4 C1 C4 122.2(4) . . ?
O4 C1 C8 122.1(4) . . ?
C8 C1 C4 115.7(4) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C82 C3 H3A 109.5 . . ?
C82 C3 H3B 109.5 . . ?
C82 C3 H3C 109.5 . . ?
C1 C4 S4 118.8(4) . . ?
C14 C4 S4 119.4(4) . . ?
C14 C4 C1 121.7(5) . . ?
C20 C6 S4 119.3(4) . . ?
C48 C6 S4 119.4(4) . . ?
C48 C6 C20 121.3(5) . . ?
C1 C8 S6 118.9(4) . . ?
C16 C8 S6 119.8(4) . . ?
C16 C8 C1 121.2(5) . . ?
O1 C10 N1 123.2(5) . . ?
O1 C10 H10 118.4 . . ?
N1 C10 H10 118.4 . . ?
C22 C12 S1 119.6(4) . . ?
C22 C12 C34 121.3(5) . . ?
C34 C12 S1 119.1(4) . . ?
C4 C14 H14 118.9 . . ?
C4 C14 C26 122.2(5) . . ?
C26 C14 H14 118.9 . . ?
C8 C16 H16 118.5 . . ?
C26 C16 C8 123.1(5) . . ?
C26 C16 H16 118.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C72 C18 H18A 113.9 . . ?
C72 C18 H18B 116.8 . . ?
C72 C18 H18C 96.9 . . ?
O6 C20 C6 122.7(4) . . ?
O6 C20 C40 122.0(4) . . ?
C6 C20 C40 115.3(4) . . ?
C12 C22 H22 118.7 . . ?
C36 C22 C12 122.6(5) . . ?
C36 C22 H22 118.7 . . ?
C30 C24 S6 118.5(4) . . ?
C30 C24 C34 122.6(5) . . ?
C34 C24 S6 118.8(4) . . ?
C14 C26 C72 121.9(5) . . ?
C16 C26 C14 116.0(5) . . ?
C16 C26 C72 122.1(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C72 C28 H28A 109.5 . . ?
C72 C28 H28B 109.5 . . ?
C72 C28 H28C 109.5 . . ?
C24 C30 H30 119.0 . . ?
C36 C30 C24 121.9(5) . . ?
C36 C30 H30 119.0 . . ?
C40 C32 H32 118.7 . . ?
C46 C32 H32 118.7 . . ?
C46 C32 C40 122.5(5) . . ?
O10 C34 C12 122.2(5) . . ?
O10 C34 C24 122.8(4) . . ?
C24 C34 C12 115.0(4) . . ?
C22 C36 C58 123.0(5) . . ?
C30 C36 C22 116.5(5) . . ?
C30 C36 C58 120.5(5) . . ?
C42 C38 S1 118.4(4) . . ?
C44 C38 S1 119.6(4) . . ?
C44 C38 C42 122.0(5) . . ?
C20 C40 S8 119.0(4) . . ?
C32 C40 S8 119.4(4) . . ?
C32 C40 C20 121.6(5) . . ?
O8 C42 C38 122.6(4) . . ?
O8 C42 C50 122.1(4) . . ?
C38 C42 C50 115.3(4) . . ?
C38 C44 H44 119.0 . . ?
C56 C44 C38 122.1(5) . . ?
C56 C44 H44 119.0 . . ?
C32 C46 C48 116.2(5) . . ?
C32 C46 C68 119.8(5) . . ?
C48 C46 C68 124.0(5) . . ?
C6 C48 H48 118.5 . . ?
C46 C48 C6 122.9(5) . . ?
C46 C48 H48 118.5 . . ?
C42 C50 S8 119.1(4) . . ?
C52 C50 S8 119.0(4) . . ?
C52 C50 C42 121.8(5) . . ?
C50 C52 H52 119.1 . . ?
C56 C52 C50 121.8(5) . . ?
C56 C52 H52 119.1 . . ?
N1 C54 H54A 109.5 . . ?
N1 C54 H54B 109.5 . . ?
N1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C56 C82 123.3(6) . . ?
C52 C56 C44 116.9(5) . . ?
C52 C56 C82 119.7(6) . . ?
C36 C58 C90 108.7(6) . . ?
C78 C58 C36 112.7(6) . . ?
C78 C58 C90 108.6(7) . . ?
C78 C58 C92 108.6(7) . . ?
C92 C58 C36 109.8(6) . . ?
C92 C58 C90 108.3(7) . . ?
O12 C60 N4 125.9(6) . . ?
O12 C60 H60 117.1 . . ?
N4 C60 H60 117.1 . . ?
N1 C62 H62A 109.5 . . ?
N1 C62 H62B 109.5 . . ?
N1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C64 H64A 109.5 . . ?
N2 C64 H64B 109.5 . . ?
N2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C66 H66A 109.5 . . ?
N4 C66 H66B 109.5 . . ?
N4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C46 C68 C84 109.7(6) . . ?
C46 C68 C88 109.2(5) . . ?
C76 C68 C46 112.2(5) . . ?
C76 C68 C84 108.9(6) . . ?
C76 C68 C88 107.7(7) . . ?
C84 C68 C88 109.1(7) . . ?
N2 C70 H70A 109.5 . . ?
N2 C70 H70B 109.5 . . ?
N2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C18 C72 C26 114.6(9) . . ?
C18 C72 C28 101.8(11) . . ?
C26 C72 C28 104.7(10) . . ?
C96 C72 C18 117.5(11) . . ?
C96 C72 C26 114.3(8) . . ?
C96 C72 C28 100.8(11) . . ?
O16 C74 N2 125.9(6) . . ?
O16 C74 H74 117.1 . . ?
N2 C74 H74 117.1 . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C78 H78A 109.5 . . ?
C58 C78 H78B 109.5 . . ?
C58 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C3 C82 C56 111.1(8) . . ?
C86 C82 C3 111.0(9) . . ?
C86 C82 C56 111.7(7) . . ?
C94 C82 C3 109.2(9) . . ?
C94 C82 C56 108.2(8) . . ?
C94 C82 C86 105.4(9) . . ?
C68 C84 H84A 109.5 . . ?
C68 C84 H84B 109.5 . . ?
C68 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C68 C88 H88A 109.5 . . ?
C68 C88 H88B 109.5 . . ?
C68 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C58 C90 H90A 109.5 . . ?
C58 C90 H90B 109.5 . . ?
C58 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C58 C92 H92A 109.5 . . ?
C58 C92 H92B 109.5 . . ?
C58 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C82 C94 H94A 109.5 . . ?
C82 C94 H94B 109.5 . . ?
C82 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C72 C96 H96A 109.5 . . ?
C72 C96 H96B 109.5 . . ?
C72 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Tb2 Tb1 Tb2 90.325(7) 2_667 . ?
Cl2 Tb1 Tb2 94.58(3) . 2_667 ?
Cl2 Tb1 Tb2 175.08(3) . . ?
Cl2 Tb1 S5 70.22(4) . . ?
Cl2 Tb1 S7 69.64(4) . 2_667 ?
S5 Tb1 Tb2 107.76(3) . . ?
S5 Tb1 Tb2 109.24(3) . 2_667 ?
S7 Tb1 Tb2 109.07(3) 2_667 . ?
S7 Tb1 Tb2 109.43(3) 2_667 2_667 ?
S7 Tb1 S5 125.37(4) 2_667 . ?
O3 Tb1 Tb2 40.93(8) 2_667 2_667 ?
O3 Tb1 Tb2 101.90(8) 2_667 . ?
O3 Tb1 Cl2 82.15(9) 2_667 . ?
O3 Tb1 S5 138.03(9) 2_667 . ?
O3 Tb1 S7 68.53(9) 2_667 2_667 ?
O3 Tb1 O7 67.16(8) 2_667 . ?
O3 Tb1 O11 85.62(12) 2_667 2_667 ?
O3 Tb1 O13 134.84(12) 2_667 . ?
O3 Tb1 O18 77.05(12) 2_667 . ?
O3 Tb1 O19 139.00(13) 2_667 . ?
O7 Tb1 Tb2 45.055(5) . . ?
O7 Tb1 Tb2 45.270(5) . 2_667 ?
O7 Tb1 Cl2 139.85(3) . . ?
O7 Tb1 S5 116.74(3) . . ?
O7 Tb1 S7 117.88(3) . 2_667 ?
O11 Tb1 Tb2 101.99(9) 2_667 2_667 ?
O11 Tb1 Tb2 40.71(8) 2_667 . ?
O11 Tb1 Cl2 137.92(9) 2_667 . ?
O11 Tb1 S5 135.81(9) 2_667 . ?
O11 Tb1 S7 68.40(8) 2_667 2_667 ?
O11 Tb1 O7 66.95(8) 2_667 . ?
O11 Tb1 O13 75.88(12) 2_667 . ?
O11 Tb1 O18 134.35(12) 2_667 . ?
O11 Tb1 O19 76.44(13) 2_667 . ?
O13 Tb1 Tb2 103.13(8) . 2_667 ?
O13 Tb1 Tb2 40.49(8) . . ?
O13 Tb1 Cl2 137.25(9) . . ?
O13 Tb1 S5 67.27(8) . . ?
O13 Tb1 S7 135.48(9) . 2_667 ?
O13 Tb1 O7 67.70(8) . . ?
O13 Tb1 O19 75.99(13) . . ?
O18 Tb1 Tb2 40.99(8) . 2_667 ?
O18 Tb1 Tb2 102.18(8) . . ?
O18 Tb1 Cl2 81.36(9) . . ?
O18 Tb1 S5 68.25(9) . . ?
O18 Tb1 S7 137.17(9) . 2_667 ?
O18 Tb1 O7 67.40(8) . . ?
O18 Tb1 O13 87.07(12) . . ?
O18 Tb1 O19 140.01(13) . . ?
O19 Tb1 Tb2 178.33(9) . 2_667 ?
O19 Tb1 Tb2 88.10(9) . . ?
O19 Tb1 Cl2 87.00(10) . . ?
O19 Tb1 S5 71.80(10) . . ?
O19 Tb1 S7 70.61(10) . 2_667 ?
O19 Tb1 O7 133.16(9) . . ?
Tb1 Tb2 Tb1 89.677(7) 2_667 . ?
S2 Tb2 Tb1 109.05(3) 2_667 . ?
S2 Tb2 Tb1 108.89(3) 2_667 2_667 ?
S2 Tb2 S3 124.72(4) 2_667 . ?
S3 Tb2 Tb1 108.64(3) . 2_667 ?
S3 Tb2 Tb1 110.22(3) . . ?
O3 Tb2 Tb1 40.71(8) . 2_667 ?
O3 Tb2 Tb1 101.35(8) . . ?
O3 Tb2 S2 137.02(9) . 2_667 ?
O3 Tb2 S3 67.99(9) . . ?
O3 Tb2 O7 66.77(8) . . ?
O3 Tb2 O11 133.36(12) . 2_667 ?
O3 Tb2 O15 77.20(13) . . ?
O3 Tb2 O18 76.70(12) . 2_667 ?
O5 Tb2 Tb1 92.65(11) . . ?
O5 Tb2 Tb1 177.67(11) . 2_667 ?
O5 Tb2 S2 70.15(11) . 2_667 ?
O5 Tb2 S3 70.71(11) . . ?
O5 Tb2 O3 138.70(13) . . ?
O5 Tb2 O7 137.38(11) . . ?
O5 Tb2 O11 80.25(14) . 2_667 ?
O5 Tb2 O13 79.04(14) . . ?
O5 Tb2 O15 87.83(15) . . ?
O5 Tb2 O18 138.22(13) . 2_667 ?
O7 Tb2 Tb1 44.733(5) . . ?
O7 Tb2 Tb1 44.944(5) . 2_667 ?
O7 Tb2 S2 117.29(3) . 2_667 ?
O7 Tb2 S3 117.98(3) . . ?
O11 Tb2 Tb1 40.53(8) 2_667 . ?
O11 Tb2 Tb1 101.44(9) 2_667 2_667 ?
O11 Tb2 S2 68.54(9) 2_667 2_667 ?
O11 Tb2 S3 138.03(9) 2_667 . ?
O11 Tb2 O7 66.59(8) 2_667 . ?
O11 Tb2 O15 141.23(13) 2_667 . ?
O11 Tb2 O18 85.64(12) 2_667 2_667 ?
O13 Tb2 Tb1 102.87(9) . 2_667 ?
O13 Tb2 Tb1 41.40(8) . . ?
O13 Tb2 S2 136.36(9) . 2_667 ?
O13 Tb2 S3 68.83(8) . . ?
O13 Tb2 O3 86.25(12) . . ?
O13 Tb2 O7 68.09(8) . . ?
O13 Tb2 O11 76.54(12) . 2_667 ?
O13 Tb2 O15 137.16(13) . . ?
O13 Tb2 O18 135.14(12) . 2_667 ?
O15 Tb2 Tb1 89.85(10) . 2_667 ?
O15 Tb2 Tb1 178.23(10) . . ?
O15 Tb2 S2 72.71(10) . 2_667 ?
O15 Tb2 S3 68.34(10) . . ?
O15 Tb2 O7 134.77(10) . . ?
O18 Tb2 Tb1 40.82(8) 2_667 2_667 ?
O18 Tb2 Tb1 101.64(8) 2_667 . ?
O18 Tb2 S2 68.08(9) 2_667 2_667 ?
O18 Tb2 S3 135.95(9) 2_667 . ?
O18 Tb2 O7 67.05(8) 2_667 . ?
O18 Tb2 O15 79.07(13) 2_667 . ?
C27 S2 Tb2 99.90(17) . 2_667 ?
C27 S2 C55 100.4(2) . . ?
C55 S2 Tb2 99.32(17) . 2_667 ?
C59 S3 Tb2 98.65(17) . . ?
C59 S3 C65 101.9(2) . . ?
C65 S3 Tb2 99.42(17) . . ?
C29 S5 Tb1 99.28(17) . . ?
C29 S5 C57 100.7(2) . . ?
C57 S5 Tb1 100.75(17) . . ?
C9 S7 Tb1 99.19(17) . 2_667 ?
C9 S7 C63 102.0(2) . . ?
C63 S7 Tb1 99.74(16) . 2_667 ?
Tb1 O3 Tb2 98.35(12) 2_667 . ?
C73 O3 Tb1 130.2(3) . 2_667 ?
C73 O3 Tb2 130.2(3) . . ?
C71 O5 Tb2 146.0(4) . . ?
Tb1 O7 Tb1 179.998(10) . 2_667 ?
Tb1 O7 Tb2 90.212(7) . . ?
Tb1 O7 Tb2 90.215(7) 2_667 2_667 ?
Tb1 O7 Tb2 89.787(7) 2_667 . ?
Tb1 O7 Tb2 89.786(7) . 2_667 ?
Tb2 O7 Tb2 180.0 . 2_667 ?
Tb1 O11 Tb2 98.76(12) 2_667 2_667 ?
C33 O11 Tb1 130.8(3) . 2_667 ?
C33 O11 Tb2 129.8(3) . 2_667 ?
Tb2 O13 Tb1 98.12(12) . . ?
C15 O13 Tb1 131.2(3) . . ?
C15 O13 Tb2 130.6(3) . . ?
C81 O15 Tb2 151.0(5) . . ?
Tb1 O18 Tb2 98.18(12) . 2_667 ?
C13 O18 Tb1 130.5(3) . . ?
C13 O18 Tb2 130.9(3) . 2_667 ?
Tb1 O19 H19 117.9(14) . . ?
C75 O19 Tb1 133.2(3) . . ?
C75 O19 H19 108.9(14) . . ?
C81 N3 C83 119.5(7) . . ?
C81 N3 C87 122.5(7) . . ?
C87 N3 C83 118.0(7) . . ?
C17 C2 C35 116.5(5) . . ?
C17 C2 C39 122.3(5) . . ?
C35 C2 C39 121.1(5) . . ?
C31 C5 C11 111.6(6) . . ?
C89 C5 C11 110.3(8) . . ?
C89 C5 C31 111.9(7) . . ?
C89 C5 C91 108.5(8) . . ?
C91 C5 C11 105.3(8) . . ?
C91 C5 C31 108.9(6) . . ?
C55 C7 H7 118.9 . . ?
C55 C7 C69 122.1(5) . . ?
C69 C7 H7 118.9 . . ?
C37 C9 S7 119.2(4) . . ?
C37 C9 C73 121.2(5) . . ?
C73 C9 S7 119.6(4) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O18 C13 C27 121.9(5) . . ?
O18 C13 C29 122.4(5) . . ?
C29 C13 C27 115.7(5) . . ?
O13 C15 C57 122.7(5) . . ?
O13 C15 C59 122.5(5) . . ?
C57 C15 C59 114.8(4) . . ?
C2 C17 H17 118.7 . . ?
C2 C17 C27 122.5(5) . . ?
C27 C17 H17 118.7 . . ?
C65 C19 H19A 119.1 . . ?
C77 C19 H19A 119.1 . . ?
C77 C19 C65 121.8(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C21 H21A 109.5 . . ?
C39 C21 H21B 109.5 . . ?
C39 C21 H21C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C79 C23 H23A 109.5 . . ?
C79 C23 H23B 109.5 . . ?
C79 C23 H23C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C41 C25 H25A 109.5 . . ?
C41 C25 H25B 109.5 . . ?
C41 C25 H25C 109.5 . . ?
C13 C27 S2 118.9(4) . . ?
C17 C27 S2 119.6(4) . . ?
C17 C27 C13 121.5(5) . . ?
C13 C29 S5 119.2(4) . . ?
C35 C29 S5 119.4(4) . . ?
C35 C29 C13 121.4(5) . . ?
C53 C31 C5 122.7(5) . . ?
C53 C31 C61 116.2(5) . . ?
C61 C31 C5 121.1(5) . . ?
O11 C33 C55 122.6(4) . . ?
O11 C33 C63 121.5(4) . . ?
C55 C33 C63 115.8(4) . . ?
C2 C35 C29 122.3(5) . . ?
C2 C35 H35 118.8 . . ?
C29 C35 H35 118.8 . . ?
C9 C37 H37 118.9 . . ?
C77 C37 C9 122.3(5) . . ?
C77 C37 H37 118.9 . . ?
C21 C39 C2 110.7(6) . . ?
C21 C39 C43 105.0(8) . . ?
C21 C39 C93 114.4(8) . . ?
C43 C39 C2 109.2(6) . . ?
C93 C39 C2 109.5(6) . . ?
C93 C39 C43 107.9(8) . . ?
C25 C41 C77 111.7(8) . . ?
C49 C41 C25 106.1(11) . . ?
C49 C41 C51 105.5(11) . . ?
C49 C41 C77 109.2(8) . . ?
C51 C41 C25 110.4(11) . . ?
C51 C41 C77 113.4(9) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C79 C45 H45A 109.5 . . ?
C79 C45 H45B 109.5 . . ?
C79 C45 H45C 109.5 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C53 H53 118.5 . . ?
C57 C53 C31 123.1(5) . . ?
C57 C53 H53 118.5 . . ?
C7 C55 S2 118.8(4) . . ?
C7 C55 C33 122.0(5) . . ?
C33 C55 S2 119.2(4) . . ?
C15 C57 S5 118.0(4) . . ?
C53 C57 S5 119.9(4) . . ?
C53 C57 C15 122.1(5) . . ?
C15 C59 S3 119.2(4) . . ?
C61 C59 S3 118.7(4) . . ?
C61 C59 C15 122.0(5) . . ?
C31 C61 H61 119.1 . . ?
C59 C61 C31 121.8(5) . . ?
C59 C61 H61 119.1 . . ?
C33 C63 S7 119.2(4) . . ?
C67 C63 S7 119.6(4) . . ?
C67 C63 C33 121.3(5) . . ?
C19 C65 S3 118.9(4) . . ?
C73 C65 S3 118.9(4) . . ?
C73 C65 C19 122.2(5) . . ?
C63 C67 H67 119.0 . . ?
C69 C67 C63 122.1(5) . . ?
C69 C67 H67 119.0 . . ?
C7 C69 C79 122.9(5) . . ?
C67 C69 C7 116.7(5) . . ?
C67 C69 C79 120.3(5) . . ?
O2 C71 H71 113.7 . . ?
O5 C71 O2 132.6(7) . . ?
O5 C71 H71 113.7 . . ?
O3 C73 C9 121.6(4) . . ?
O3 C73 C65 122.7(4) . . ?
C65 C73 C9 115.7(4) . . ?
O19 C75 H75A 109.5 . . ?
O19 C75 H75B 109.5 . . ?
O19 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C19 C77 C41 122.3(5) . . ?
C37 C77 C19 116.8(5) . . ?
C37 C77 C41 120.9(5) . . ?
C23 C79 C45 109.2(8) . . ?
C23 C79 C69 110.9(7) . . ?
C23 C79 C85 113.7(8) . . ?
C69 C79 C45 108.6(6) . . ?
C85 C79 C45 102.5(7) . . ?
C85 C79 C69 111.5(6) . . ?
O15 C81 N3 122.6(7) . . ?
O15 C81 H81 118.7 . . ?
N3 C81 H81 118.7 . . ?
N3 C83 H83A 109.5 . . ?
N3 C83 H83B 109.5 . . ?
N3 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N3 C87 H87A 109.5 . . ?
N3 C87 H87B 109.5 . . ?
N3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C5 C89 H89A 109.5 . . ?
C5 C89 H89B 109.5 . . ?
C5 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C5 C91 H91A 109.5 . . ?
C5 C91 H91B 109.5 . . ?
C5 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C39 C93 H93A 109.5 . . ?
C39 C93 H93B 109.5 . . ?
C39 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C47 O17 H17A 109.5 . . ?
O17 C47 H47A 109.5 . . ?
O17 C47 H47B 109.5 . . ?
O17 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C95 O9 H9 109.5 . . ?
O9 C95 H95A 109.5 . . ?
O9 C95 H95B 109.5 . . ?
O9 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb3 S6 C8 C1 -6.5(4) . . . . ?
Tb3 S6 C8 C16 173.3(4) . . . . ?
Tb3 S6 C24 C30 178.1(4) . . . . ?
Tb3 S6 C24 C34 0.5(4) . . . . ?
Tb3 S8 C40 C20 5.4(4) 2_776 . . . ?
Tb3 S8 C40 C32 -173.8(4) 2_776 . . . ?
Tb3 S8 C50 C42 -3.4(4) 2_776 . . . ?
Tb3 S8 C50 C52 173.7(4) 2_776 . . . ?
Tb3 O4 C1 C4 -173.5(3) . . . . ?
Tb3 O4 C1 C8 8.5(7) . . . . ?
Tb3 O6 C20 C6 177.0(3) 2_776 . . . ?
Tb3 O6 C20 C40 -3.2(7) 2_776 . . . ?
Tb3 O8 C42 C38 -172.8(4) 2_776 . . . ?
Tb3 O8 C42 C50 8.3(7) 2_776 . . . ?
Tb3 O10 C34 C12 -176.2(3) . . . . ?
Tb3 O10 C34 C24 2.5(7) . . . . ?
Tb3 O12 C60 N4 -138.5(6) . . . . ?
Tb3 O16 C74 N2 -137.2(5) . . . . ?
Tb4 S1 C12 C22 179.7(4) 2_776 . . . ?
Tb4 S1 C12 C34 -1.0(4) 2_776 . . . ?
Tb4 S1 C38 C42 8.3(4) 2_776 . . . ?
Tb4 S1 C38 C44 -172.1(4) 2_776 . . . ?
Tb4 S4 C4 C1 5.5(4) . . . . ?
Tb4 S4 C4 C14 -171.9(4) . . . . ?
Tb4 S4 C6 C20 -6.8(4) . . . . ?
Tb4 S4 C6 C48 172.3(4) . . . . ?
Tb4 O1 C10 N1 165.1(5) . . . . ?
Tb4 O4 C1 C4 -12.1(7) . . . . ?
Tb4 O4 C1 C8 169.9(3) . . . . ?
Tb4 O6 C20 C6 6.1(7) . . . . ?
Tb4 O6 C20 C40 -174.1(3) . . . . ?
Tb4 O8 C42 C38 -7.6(7) 2_776 . . . ?
Tb4 O8 C42 C50 173.5(3) 2_776 . . . ?
Tb4 O10 C34 C12 2.0(7) 2_776 . . . ?
Tb4 O10 C34 C24 -179.4(3) 2_776 . . . ?
S1 C12 C22 C36 178.7(4) . . . . ?
S1 C12 C34 O10 -0.2(7) . . . . ?
S1 C12 C34 C24 -178.9(4) . . . . ?
S1 C38 C42 O8 -2.9(7) . . . . ?
S1 C38 C42 C50 176.1(4) . . . . ?
S1 C38 C44 C56 -176.4(5) . . . . ?
S4 C4 C14 C26 178.6(5) . . . . ?
S4 C6 C20 O6 2.5(7) . . . . ?
S4 C6 C20 C40 -177.3(4) . . . . ?
S4 C6 C48 C46 179.1(4) . . . . ?
S6 C8 C16 C26 177.7(5) . . . . ?
S6 C24 C30 C36 -176.6(5) . . . . ?
S6 C24 C34 O10 -1.7(7) . . . . ?
S6 C24 C34 C12 177.0(4) . . . . ?
S8 C50 C52 C56 -178.3(5) . . . . ?
O4 C1 C4 S4 1.9(7) . . . . ?
O4 C1 C4 C14 179.2(5) . . . . ?
O4 C1 C8 S6 1.1(7) . . . . ?
O4 C1 C8 C16 -178.6(5) . . . . ?
O6 C20 C40 S8 -3.0(7) . . . . ?
O6 C20 C40 C32 176.2(5) . . . . ?
O8 C42 C50 S8 -1.4(7) . . . . ?
O8 C42 C50 C52 -178.5(5) . . . . ?
C1 C4 C14 C26 1.3(8) . . . . ?
C1 C8 C16 C26 -2.5(9) . . . . ?
C4 S4 C6 C20 95.7(4) . . . . ?
C4 S4 C6 C48 -85.2(4) . . . . ?
C4 C1 C8 S6 -177.0(4) . . . . ?
C4 C1 C8 C16 3.2(7) . . . . ?
C4 C14 C26 C16 -0.3(9) . . . . ?
C4 C14 C26 C72 -179.9(6) . . . . ?
C6 S4 C4 C1 -96.2(4) . . . . ?
C6 S4 C4 C14 86.5(5) . . . . ?
C6 C20 C40 S8 176.8(4) . . . . ?
C6 C20 C40 C32 -4.0(7) . . . . ?
C8 S6 C24 C30 76.9(5) . . . . ?
C8 S6 C24 C34 -100.7(4) . . . . ?
C8 C1 C4 S4 -180.0(4) . . . . ?
C8 C1 C4 C14 -2.7(7) . . . . ?
C8 C16 C26 C14 0.9(9) . . . . ?
C8 C16 C26 C72 -179.5(6) . . . . ?
C12 S1 C38 C42 -93.6(4) . . . . ?
C12 S1 C38 C44 85.9(5) . . . . ?
C12 C22 C36 C30 0.9(9) . . . . ?
C12 C22 C36 C58 -178.4(6) . . . . ?
C14 C26 C72 C18 -11.8(13) . . . . ?
C14 C26 C72 C28 98.9(11) . . . . ?
C14 C26 C72 C96 -151.7(9) . . . . ?
C16 C26 C72 C18 168.7(10) . . . . ?
C16 C26 C72 C28 -80.7(11) . . . . ?
C16 C26 C72 C96 28.7(12) . . . . ?
C20 C6 C48 C46 -1.8(8) . . . . ?
C22 C12 C34 O10 179.1(5) . . . . ?
C22 C12 C34 C24 0.3(7) . . . . ?
C22 C36 C58 C78 2.6(10) . . . . ?
C22 C36 C58 C90 -117.9(7) . . . . ?
C22 C36 C58 C92 123.8(8) . . . . ?
C24 S6 C8 C1 94.7(4) . . . . ?
C24 S6 C8 C16 -85.5(5) . . . . ?
C24 C30 C36 C22 -1.1(9) . . . . ?
C24 C30 C36 C58 178.2(6) . . . . ?
C30 C24 C34 O10 -179.3(5) . . . . ?
C30 C24 C34 C12 -0.5(8) . . . . ?
C30 C36 C58 C78 -176.7(7) . . . . ?
C30 C36 C58 C90 62.9(8) . . . . ?
C30 C36 C58 C92 -55.5(9) . . . . ?
C32 C46 C48 C6 0.0(8) . . . . ?
C32 C46 C68 C76 -176.9(6) . . . . ?
C32 C46 C68 C84 -55.7(8) . . . . ?
C32 C46 C68 C88 63.8(8) . . . . ?
C34 C12 C22 C36 -0.5(8) . . . . ?
C34 C24 C30 C36 1.0(9) . . . . ?
C38 S1 C12 C22 -78.0(5) . . . . ?
C38 S1 C12 C34 101.2(4) . . . . ?
C38 C42 C50 S8 179.6(4) . . . . ?
C38 C42 C50 C52 2.5(7) . . . . ?
C38 C44 C56 C52 -1.6(10) . . . . ?
C38 C44 C56 C82 179.3(7) . . . . ?
C40 S8 C50 C42 98.4(4) . . . . ?
C40 S8 C50 C52 -84.4(5) . . . . ?
C40 C32 C46 C48 -0.4(8) . . . . ?
C40 C32 C46 C68 -178.2(5) . . . . ?
C42 C38 C44 C56 3.2(9) . . . . ?
C42 C50 C52 C56 -1.2(9) . . . . ?
C44 C38 C42 O8 177.5(5) . . . . ?
C44 C38 C42 C50 -3.5(8) . . . . ?
C44 C56 C82 C3 -124.0(9) . . . . ?
C44 C56 C82 C86 0.5(12) . . . . ?
C44 C56 C82 C94 116.0(9) . . . . ?
C46 C32 C40 S8 -178.3(4) . . . . ?
C46 C32 C40 C20 2.5(8) . . . . ?
C48 C6 C20 O6 -176.6(5) . . . . ?
C48 C6 C20 C40 3.6(7) . . . . ?
C48 C46 C68 C76 5.4(9) . . . . ?
C48 C46 C68 C84 126.6(7) . . . . ?
C48 C46 C68 C88 -113.9(7) . . . . ?
C50 S8 C40 C20 -96.4(4) . . . . ?
C50 S8 C40 C32 84.4(4) . . . . ?
C50 C52 C56 C44 0.6(10) . . . . ?
C50 C52 C56 C82 179.7(7) . . . . ?
C52 C56 C82 C3 56.9(11) . . . . ?
C52 C56 C82 C86 -178.6(8) . . . . ?
C52 C56 C82 C94 -63.0(11) . . . . ?
C54 N1 C10 O1 -0.4(9) . . . . ?
C62 N1 C10 O1 178.2(6) . . . . ?
C64 N2 C74 O16 2.3(9) . . . . ?
C66 N4 C60 O12 2.4(11) . . . . ?
C68 C46 C48 C6 177.8(6) . . . . ?
C70 N2 C74 O16 -179.0(6) . . . . ?
C80 N4 C60 O12 179.1(7) . . . . ?
Tb1 S5 C29 C13 -5.1(4) . . . . ?
Tb1 S5 C29 C35 176.0(4) . . . . ?
Tb1 S5 C57 C15 1.7(4) . . . . ?
Tb1 S5 C57 C53 -178.6(4) . . . . ?
Tb1 S7 C9 C37 173.4(4) 2_667 . . . ?
Tb1 S7 C9 C73 -6.4(4) 2_667 . . . ?
Tb1 S7 C63 C33 2.8(4) 2_667 . . . ?
Tb1 S7 C63 C67 -177.2(4) 2_667 . . . ?
Tb1 O3 C73 C9 8.9(7) 2_667 . . . ?
Tb1 O3 C73 C65 -172.7(3) 2_667 . . . ?
Tb1 O11 C33 C55 174.9(3) 2_667 . . . ?
Tb1 O11 C33 C63 -6.3(7) 2_667 . . . ?
Tb1 O13 C15 C57 -3.3(7) . . . . ?
Tb1 O13 C15 C59 178.2(3) . . . . ?
Tb1 O18 C13 C27 -175.9(3) . . . . ?
Tb1 O18 C13 C29 4.9(7) . . . . ?
Tb2 S2 C27 C13 3.5(4) 2_667 . . . ?
Tb2 S2 C27 C17 -176.5(4) 2_667 . . . ?
Tb2 S2 C55 C7 176.1(4) 2_667 . . . ?
Tb2 S2 C55 C33 -5.1(4) 2_667 . . . ?
Tb2 S3 C59 C15 -3.6(4) . . . . ?
Tb2 S3 C59 C61 178.0(4) . . . . ?
Tb2 S3 C65 C19 -174.3(4) . . . . ?
Tb2 S3 C65 C73 5.6(4) . . . . ?
Tb2 O3 C73 C9 173.4(3) . . . . ?
Tb2 O3 C73 C65 -8.2(7) . . . . ?
Tb2 O5 C71 O2 61.9(14) . . . . ?
Tb2 O11 C33 C55 5.8(7) 2_667 . . . ?
Tb2 O11 C33 C63 -175.4(3) 2_667 . . . ?
Tb2 O13 C15 C57 -178.8(3) . . . . ?
Tb2 O13 C15 C59 2.7(7) . . . . ?
Tb2 O15 C81 N3 -161.9(6) . . . . ?
Tb2 O18 C13 C27 -4.5(7) 2_667 . . . ?
Tb2 O18 C13 C29 176.3(3) 2_667 . . . ?
S3 C59 C61 C31 177.4(4) . . . . ?
S3 C65 C73 O3 -0.5(7) . . . . ?
S3 C65 C73 C9 178.0(4) . . . . ?
S5 C29 C35 C2 177.4(4) . . . . ?
S7 C9 C37 C77 178.6(4) . . . . ?
S7 C9 C73 O3 0.7(7) . . . . ?
S7 C9 C73 C65 -177.8(4) . . . . ?
S7 C63 C67 C69 -179.7(4) . . . . ?
O11 C33 C55 S2 1.2(7) . . . . ?
O11 C33 C55 C7 179.9(5) . . . . ?
O11 C33 C63 S7 0.9(6) . . . . ?
O11 C33 C63 C67 -179.0(5) . . . . ?
O13 C15 C57 S5 0.3(7) . . . . ?
O13 C15 C57 C53 -179.4(5) . . . . ?
O13 C15 C59 S3 1.7(7) . . . . ?
O13 C15 C59 C61 180.0(5) . . . . ?
O18 C13 C27 S2 -0.6(7) . . . . ?
O18 C13 C27 C17 179.4(5) . . . . ?
O18 C13 C29 S5 1.7(7) . . . . ?
O18 C13 C29 C35 -179.4(5) . . . . ?
C2 C17 C27 S2 -178.6(4) . . . . ?
C2 C17 C27 C13 1.4(8) . . . . ?
C5 C31 C53 C57 177.7(6) . . . . ?
C5 C31 C61 C59 -177.2(6) . . . . ?
C7 C69 C79 C23 -113.3(9) . . . . ?
C7 C69 C79 C45 126.7(7) . . . . ?
C7 C69 C79 C85 14.5(10) . . . . ?
C9 S7 C63 C33 -98.9(4) . . . . ?
C9 S7 C63 C67 81.1(5) . . . . ?
C9 C37 C77 C19 0.2(9) . . . . ?
C9 C37 C77 C41 -178.8(5) . . . . ?
C11 C5 C31 C53 14.3(10) . . . . ?
C11 C5 C31 C61 -169.1(7) . . . . ?
C13 C29 C35 C2 -1.5(8) . . . . ?
C15 C59 C61 C31 -0.8(8) . . . . ?
C17 C2 C35 C29 1.4(8) . . . . ?
C17 C2 C39 C21 -23.6(9) . . . . ?
C17 C2 C39 C43 -138.7(7) . . . . ?
C17 C2 C39 C93 103.4(8) . . . . ?
C19 C65 C73 O3 179.5(5) . . . . ?
C19 C65 C73 C9 -2.1(7) . . . . ?
C25 C41 C77 C19 129.5(9) . . . . ?
C25 C41 C77 C37 -51.5(11) . . . . ?
C27 S2 C55 C7 -81.9(5) . . . . ?
C27 S2 C55 C33 96.9(4) . . . . ?
C27 C13 C29 S5 -177.5(4) . . . . ?
C27 C13 C29 C35 1.4(7) . . . . ?
C29 S5 C57 C15 -100.0(4) . . . . ?
C29 S5 C57 C53 79.7(5) . . . . ?
C29 C13 C27 S2 178.6(4) . . . . ?
C29 C13 C27 C17 -1.4(7) . . . . ?
C31 C53 C57 S5 -180.0(4) . . . . ?
C31 C53 C57 C15 -0.3(8) . . . . ?
C33 C63 C67 C69 0.3(8) . . . . ?
C35 C2 C17 C27 -1.3(8) . . . . ?
C35 C2 C39 C21 159.0(7) . . . . ?
C35 C2 C39 C43 44.0(9) . . . . ?
C35 C2 C39 C93 -74.0(8) . . . . ?
C37 C9 C73 O3 -179.0(5) . . . . ?
C37 C9 C73 C65 2.5(7) . . . . ?
C39 C2 C17 C27 -178.8(5) . . . . ?
C39 C2 C35 C29 178.9(5) . . . . ?
C49 C41 C77 C19 -113.4(9) . . . . ?
C49 C41 C77 C37 65.6(10) . . . . ?
C51 C41 C77 C19 4.0(12) . . . . ?
C51 C41 C77 C37 -177.1(9) . . . . ?
C53 C31 C61 C59 -0.3(8) . . . . ?
C55 S2 C27 C13 -98.0(4) . . . . ?
C55 S2 C27 C17 82.0(5) . . . . ?
C55 C7 C69 C67 2.1(8) . . . . ?
C55 C7 C69 C79 -177.3(6) . . . . ?
C55 C33 C63 S7 179.8(4) . . . . ?
C55 C33 C63 C67 -0.2(7) . . . . ?
C57 S5 C29 C13 97.8(4) . . . . ?
C57 S5 C29 C35 -81.1(4) . . . . ?
C57 C15 C59 S3 -176.9(4) . . . . ?
C57 C15 C59 C61 1.4(7) . . . . ?
C59 S3 C65 C19 84.7(5) . . . . ?
C59 S3 C65 C73 -95.3(4) . . . . ?
C59 C15 C57 S5 178.9(4) . . . . ?
C59 C15 C57 C53 -0.8(7) . . . . ?
C61 C31 C53 C57 0.8(8) . . . . ?
C63 S7 C9 C37 -84.5(5) . . . . ?
C63 S7 C9 C73 95.7(4) . . . . ?
C63 C33 C55 S2 -177.6(4) . . . . ?
C63 C33 C55 C7 1.1(7) . . . . ?
C63 C67 C69 C7 -1.2(8) . . . . ?
C63 C67 C69 C79 178.3(5) . . . . ?
C65 S3 C59 C15 98.0(4) . . . . ?
C65 S3 C59 C61 -80.4(5) . . . . ?
C65 C19 C77 C37 0.2(9) . . . . ?
C65 C19 C77 C41 179.2(6) . . . . ?
C67 C69 C79 C23 67.3(9) . . . . ?
C67 C69 C79 C45 -52.7(9) . . . . ?
C67 C69 C79 C85 -164.9(7) . . . . ?
C69 C7 C55 S2 176.6(4) . . . . ?
C69 C7 C55 C33 -2.1(8) . . . . ?
C73 C9 C37 C77 -1.6(8) . . . . ?
C77 C19 C65 S3 -179.3(4) . . . . ?
C77 C19 C65 C73 0.8(8) . . . . ?
C83 N3 C81 O15 -174.3(7) . . . . ?
C87 N3 C81 O15 6.2(12) . . . . ?
C89 C5 C31 C53 138.5(8) . . . . ?
C89 C5 C31 C61 -44.8(10) . . . . ?
C91 C5 C31 C53 -101.5(9) . . . . ?
C91 C5 C31 C61 75.1(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 16 electrons were 
found in a volume of 308Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
0.66[CH3OH], 0.22[CH3OH] per Asymmetric Unit 
which account for 16 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 126.1 0.0 ?
2 0.177 0.461 0.367 46.0 6.3 '0.33 CH3OH'
3 -0.177 0.539 0.633 46.0 5.5 '0.33 CH3OH'
4 0.203 0.398 0.617 7.3 0.0 ?
5 0.378 0.593 0.667 18.3 0.0 ?
6 0.500 0.500 0.500 33.6 0.0 ?
7 0.438 0.919 0.716 9.5 2.2 '0.11 CH3OH'
8 0.562 0.081 0.284 9.5 2.0 '0.11 CH3OH'
9 0.622 0.407 0.333 18.3 0.0 ?
10 0.797 0.602 0.383 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bbb
_database_code_depnum_ccdc_archive 'CCDC 2189243'
loop_
_audit_author_name
_audit_author_address
'Zi-Xiu Zixiu'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H136 Gd9 O42 S8, 0.5(C4 H16 O4), 8[Cl]'
_chemical_formula_sum            'C82 H144 Gd9 O44 S8'
_chemical_formula_weight         3505.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   13.3613(4)
_cell_length_b                   13.3613(4)
_cell_length_c                   46.1864(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8245.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8759.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            325276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4059
_reflns_number_total             4793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+38.1236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Gd2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H11A(0.25) H11B(0.25) H11C(0.25) H7(0.25)
4.a Riding coordinates:
 C11(H11A,H11B,H11C), C1(H1C,H1D,H1E), O7(H7)
4.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6)
4.d X=CH2 refined with riding coordinates:
 O1(H1A,H1B)
4.e Idealised Me refined as rotating group:
 C3(H3C,H3D,H3E), C2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.250000 0.250000 0.750000 0.03664(17) Uani 1 8 d S T P . .
Gd2 Gd 0.07084(2) 0.31942(2) 0.69032(2) 0.04628(12) Uani 1 1 d . U . . .
S1 S 0.35259(16) 0.52439(14) 0.63292(4) 0.0654(5) Uani 1 1 d . . . . .
O5 O 0.250000 0.250000 0.68750(14) 0.0416(16) Uani 1 4 d S T P . .
O6 O 0.1068(3) 0.1879(3) 0.72203(8) 0.0423(8) Uani 1 1 d . . . . .
O4 O 0.1809(3) 0.4051(3) 0.65745(9) 0.0540(10) Uani 1 1 d . . . . .
O2 O -0.0325(4) 0.3653(5) 0.73361(10) 0.0752(14) Uani 1 1 d . . . . .
H2A H -0.014061 0.328672 0.748833 0.113 Uiso 1 1 d R U . . .
H2B H -0.096132 0.348160 0.730893 0.113 Uiso 1 1 d R U . . .
O1 O -0.0924(5) 0.2446(8) 0.69044(16) 0.136(3) Uani 1 1 d . . . . .
H1A H -0.104779 0.186454 0.701712 0.204 Uiso 1 1 calc R U . . .
H1B H -0.144717 0.273198 0.679218 0.204 Uiso 1 1 calc R U . . .
O3 O -0.0022(7) 0.4854(6) 0.68896(15) 0.120(3) Uani 1 1 d . . . . .
H3A H -0.074873 0.509867 0.696437 0.180 Uiso 1 1 d R U . . .
H3B H 0.031127 0.553096 0.680716 0.180 Uiso 1 1 d R U . . .
C8 C 0.1612(6) 0.4425(5) 0.63118(14) 0.0600(17) Uani 1 1 d . . . . .
C9 C 0.0702(6) 0.4282(6) 0.61713(13) 0.0689(19) Uani 1 1 d . . . . .
C7 C 0.2325(6) 0.5031(6) 0.61713(14) 0.0677(19) Uani 1 1 d . . . . .
C10 C 0.0494(7) 0.4773(8) 0.59098(16) 0.092(3) Uani 1 1 d . . . . .
H10 H -0.012302 0.464105 0.581525 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2064(8) 0.5528(8) 0.59090(18) 0.095(3) Uani 1 1 d . . . . .
H6 H 0.255543 0.593607 0.581876 0.114 Uiso 1 1 calc R U . . .
C5 C 0.1164(8) 0.5454(10) 0.57821(19) 0.110(4) Uani 1 1 d . . . . .
C11 C 0.250000 0.250000 0.5441(5) 0.191(15) Uani 1 4 d S T P . .
H11A H 0.222360 0.313390 0.537040 0.286 Uiso 0.25 1 d R U P A -1
H11B H 0.208920 0.194370 0.537040 0.286 Uiso 0.25 1 d R U P A -1
H11C H 0.318720 0.242240 0.537040 0.286 Uiso 0.25 1 d R U P A -1
C4 C 0.0908(12) 0.6107(15) 0.5516(3) 0.158(6) Uani 1 1 d . . . . .
C1 C 0.1698(11) 0.6065(14) 0.5299(2) 0.167(7) Uani 1 1 d . . . . .
H1C H 0.233709 0.628766 0.538048 0.250 Uiso 1 1 d R U . . .
H1D H 0.152839 0.648066 0.513108 0.250 Uiso 1 1 d R U . . .
H1E H 0.175370 0.536426 0.523838 0.250 Uiso 1 1 d R U . . .
O7 O 0.250000 0.250000 0.5780(6) 0.279(16) Uani 1 4 d S T P . .
H7 H 0.194390 0.270520 0.584081 0.418 Uiso 0.25 1 d R U P . .
C3 C -0.0053(14) 0.5735(14) 0.5376(3) 0.224(11) Uani 1 1 d . . . . .
H3C H -0.000467 0.501285 0.534244 0.336 Uiso 1 1 calc R U . . .
H3D H -0.015389 0.607975 0.519100 0.336 Uiso 1 1 calc R U . . .
H3E H -0.061996 0.587412 0.550460 0.336 Uiso 1 1 calc R U . . .
C2 C 0.0892(14) 0.7211(14) 0.5607(4) 0.213(10) Uani 1 1 d . . . . .
H2C H 0.022831 0.738022 0.568335 0.319 Uiso 1 1 calc R U . . .
H2D H 0.103982 0.763335 0.543925 0.319 Uiso 1 1 calc R U . . .
H2E H 0.139683 0.732374 0.575764 0.319 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.7667(3) 5_556 ?
Gd1 Gd2 3.7667(3) 3 ?
Gd1 O5 2.887(7) 5_556 ?
Gd1 O5 2.887(7) . ?
Gd1 O6 2.454(4) 2 ?
Gd1 O6 2.454(4) 5_556 ?
Gd1 O6 2.454(4) 7_556 ?
Gd1 O6 2.454(4) . ?
Gd1 O6 2.454(4) 6_556 ?
Gd1 O6 2.454(4) 4 ?
Gd1 O6 2.454(4) 8_556 ?
Gd1 O6 2.454(4) 3 ?
Gd2 Gd2 3.6307(4) 3 ?
Gd2 Gd2 3.6307(4) 4 ?
Gd2 S1 2.9737(16) 3 ?
Gd2 O5 2.5706(5) . ?
Gd2 O6 2.337(4) . ?
Gd2 O6 2.359(4) 4 ?
Gd2 O4 2.416(4) 3 ?
Gd2 O4 2.403(4) . ?
Gd2 O2 2.506(5) . ?
Gd2 O1 2.399(6) . ?
Gd2 O3 2.423(6) . ?
S1 C9 1.775(9) 4 ?
S1 C7 1.785(9) . ?
O4 C8 1.338(7) . ?
O2 H2A 0.8911 . ?
O2 H2B 0.8900 . ?
O1 H1A 0.9500 . ?
O1 H1B 0.9500 . ?
O3 H3A 1.0810 . ?
O3 H3B 1.0783 . ?
C8 C9 1.391(10) . ?
C8 C7 1.409(10) . ?
C9 C10 1.402(8) . ?
C7 C6 1.425(10) . ?
C10 H10 0.9500 . ?
C10 C5 1.405(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.341(14) . ?
C5 C4 1.546(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 O7 1.57(3) . ?
C4 C1 1.457(19) . ?
C4 C3 1.52(2) . ?
C4 C2 1.53(3) . ?
C1 H1C 0.9798 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9799 . ?
O7 H7 0.8401 . ?
O7 H7 0.8401 2 ?
O7 H7 0.8401 3 ?
O7 H7 0.8401 4 ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd2 148.046(9) 3 5_556 ?
O5 Gd1 Gd2 137.034(5) . 5_556 ?
O5 Gd1 Gd2 137.034(5) 5_556 3 ?
O5 Gd1 Gd2 42.966(5) . 3 ?
O5 Gd1 Gd2 42.966(5) 5_556 5_556 ?
O5 Gd1 O5 180.0 . 5_556 ?
O6 Gd1 Gd2 91.55(9) 4 3 ?
O6 Gd1 Gd2 164.64(9) 8_556 3 ?
O6 Gd1 Gd2 164.64(9) . 5_556 ?
O6 Gd1 Gd2 111.25(8) 3 5_556 ?
O6 Gd1 Gd2 114.09(9) 6_556 3 ?
O6 Gd1 Gd2 91.55(9) 6_556 5_556 ?
O6 Gd1 Gd2 91.25(9) 7_556 5_556 ?
O6 Gd1 Gd2 78.83(9) 7_556 3 ?
O6 Gd1 Gd2 111.25(8) 5_556 3 ?
O6 Gd1 Gd2 37.60(9) . 3 ?
O6 Gd1 Gd2 114.09(9) 4 5_556 ?
O6 Gd1 Gd2 37.60(9) 8_556 5_556 ?
O6 Gd1 Gd2 37.09(8) 3 3 ?
O6 Gd1 Gd2 37.09(8) 5_556 5_556 ?
O6 Gd1 Gd2 78.83(9) 2 5_556 ?
O6 Gd1 Gd2 91.25(9) 2 3 ?
O6 Gd1 O5 58.23(9) . . ?
O6 Gd1 O5 121.77(9) 6_556 . ?
O6 Gd1 O5 58.23(9) 3 . ?
O6 Gd1 O5 58.23(9) 7_556 5_556 ?
O6 Gd1 O5 121.77(9) 3 5_556 ?
O6 Gd1 O5 58.23(9) 4 . ?
O6 Gd1 O5 121.77(9) . 5_556 ?
O6 Gd1 O5 121.77(9) 5_556 . ?
O6 Gd1 O5 58.23(9) 6_556 5_556 ?
O6 Gd1 O5 121.77(9) 4 5_556 ?
O6 Gd1 O5 121.77(9) 7_556 . ?
O6 Gd1 O5 121.77(9) 2 5_556 ?
O6 Gd1 O5 58.23(9) 5_556 5_556 ?
O6 Gd1 O5 121.77(9) 8_556 . ?
O6 Gd1 O5 58.23(9) 2 . ?
O6 Gd1 O5 58.23(9) 8_556 5_556 ?
O6 Gd1 O6 73.91(8) 2 4 ?
O6 Gd1 O6 116.46(18) 5_556 6_556 ?
O6 Gd1 O6 143.59(17) 3 6_556 ?
O6 Gd1 O6 140.46(17) 8_556 3 ?
O6 Gd1 O6 75.50(17) . 7_556 ?
O6 Gd1 O6 73.91(8) 8_556 6_556 ?
O6 Gd1 O6 73.91(8) 3 2 ?
O6 Gd1 O6 77.48(18) . 6_556 ?
O6 Gd1 O6 73.91(8) . 4 ?
O6 Gd1 O6 73.91(8) 7_556 6_556 ?
O6 Gd1 O6 77.48(18) 5_556 2 ?
O6 Gd1 O6 143.59(17) 7_556 2 ?
O6 Gd1 O6 116.46(18) 8_556 7_556 ?
O6 Gd1 O6 73.91(8) 8_556 5_556 ?
O6 Gd1 O6 73.91(8) . 3 ?
O6 Gd1 O6 116.46(18) 3 4 ?
O6 Gd1 O6 73.91(8) 5_556 7_556 ?
O6 Gd1 O6 75.50(17) 5_556 3 ?
O6 Gd1 O6 77.48(18) 3 7_556 ?
O6 Gd1 O6 77.48(18) 8_556 4 ?
O6 Gd1 O6 140.46(17) . 5_556 ?
O6 Gd1 O6 140.46(17) 7_556 4 ?
O6 Gd1 O6 143.59(18) 5_556 4 ?
O6 Gd1 O6 75.50(17) 8_556 2 ?
O6 Gd1 O6 75.50(17) 6_556 4 ?
O6 Gd1 O6 140.46(17) 2 6_556 ?
O6 Gd1 O6 116.46(18) . 2 ?
O6 Gd1 O6 143.59(17) . 8_556 ?
Gd2 Gd2 Gd1 61.187(3) 3 . ?
Gd2 Gd2 Gd1 61.187(3) 4 . ?
Gd2 Gd2 Gd2 90.0 4 3 ?
S1 Gd2 Gd1 163.94(4) 3 . ?
S1 Gd2 Gd2 108.01(4) 3 3 ?
S1 Gd2 Gd2 109.35(4) 3 4 ?
O5 Gd2 Gd1 49.94(14) . . ?
O5 Gd2 Gd2 45.074(7) . 4 ?
O5 Gd2 Gd2 45.074(8) . 3 ?
O5 Gd2 S1 114.02(15) . 3 ?
O6 Gd2 Gd1 39.40(9) 4 . ?
O6 Gd2 Gd1 39.28(9) . . ?
O6 Gd2 Gd2 96.65(10) . 4 ?
O6 Gd2 Gd2 39.58(9) . 3 ?
O6 Gd2 Gd2 39.15(9) 4 4 ?
O6 Gd2 Gd2 96.59(9) 4 3 ?
O6 Gd2 S1 140.80(10) 4 3 ?
O6 Gd2 S1 139.33(10) . 3 ?
O6 Gd2 O5 64.21(14) 4 . ?
O6 Gd2 O5 64.48(14) . . ?
O6 Gd2 O6 77.84(18) . 4 ?
O6 Gd2 O4 128.92(15) . . ?
O6 Gd2 O4 77.89(14) . 3 ?
O6 Gd2 O4 77.74(15) 4 . ?
O6 Gd2 O4 128.48(15) 4 3 ?
O6 Gd2 O2 78.29(16) . . ?
O6 Gd2 O2 76.55(16) 4 . ?
O6 Gd2 O1 82.6(2) . . ?
O6 Gd2 O1 140.8(2) 4 . ?
O6 Gd2 O3 84.3(2) 4 . ?
O6 Gd2 O3 141.9(2) . . ?
O4 Gd2 Gd1 100.75(10) 3 . ?
O4 Gd2 Gd1 101.00(10) . . ?
O4 Gd2 Gd2 100.81(11) 3 4 ?
O4 Gd2 Gd2 40.99(10) 3 3 ?
O4 Gd2 Gd2 100.87(11) . 3 ?
O4 Gd2 Gd2 41.25(10) . 4 ?
O4 Gd2 S1 67.11(11) 3 3 ?
O4 Gd2 S1 68.14(11) . 3 ?
O4 Gd2 O5 64.37(14) 3 . ?
O4 Gd2 O5 64.54(14) . . ?
O4 Gd2 O4 83.5(2) . 3 ?
O4 Gd2 O2 136.44(19) . . ?
O4 Gd2 O2 139.68(18) 3 . ?
O4 Gd2 O3 137.60(18) 3 . ?
O4 Gd2 O3 78.1(3) . . ?
O2 Gd2 Gd1 80.00(12) . . ?
O2 Gd2 Gd2 116.50(13) . 3 ?
O2 Gd2 Gd2 113.89(14) . 4 ?
O2 Gd2 S1 116.06(12) . 3 ?
O2 Gd2 O5 129.91(19) . . ?
O1 Gd2 Gd1 118.26(16) . . ?
O1 Gd2 Gd2 89.2(3) . 3 ?
O1 Gd2 Gd2 179.2(2) . 4 ?
O1 Gd2 S1 71.04(16) . 3 ?
O1 Gd2 O5 134.1(3) . . ?
O1 Gd2 O4 139.11(19) . . ?
O1 Gd2 O4 78.7(3) . 3 ?
O1 Gd2 O2 66.4(3) . . ?
O1 Gd2 O3 90.8(3) . . ?
O3 Gd2 Gd1 120.02(16) . . ?
O3 Gd2 Gd2 89.9(2) . 4 ?
O3 Gd2 Gd2 178.51(17) . 3 ?
O3 Gd2 S1 70.62(16) . 3 ?
O3 Gd2 O5 134.7(2) . . ?
O3 Gd2 O2 64.8(2) . . ?
C9 S1 Gd2 98.4(2) 4 4 ?
C9 S1 C7 103.3(4) 4 . ?
C7 S1 Gd2 99.3(2) . 4 ?
Gd2 O5 Gd1 87.10(14) 2 . ?
Gd2 O5 Gd1 87.10(14) . . ?
Gd2 O5 Gd1 87.10(14) 4 . ?
Gd2 O5 Gd1 87.10(14) 3 . ?
Gd2 O5 Gd2 89.853(15) 3 2 ?
Gd2 O5 Gd2 89.853(15) . 4 ?
Gd2 O5 Gd2 89.853(15) . 3 ?
Gd2 O5 Gd2 89.853(15) 4 2 ?
Gd2 O5 Gd2 174.2(3) . 2 ?
Gd2 O5 Gd2 174.2(3) 4 3 ?
Gd2 O6 Gd1 103.63(14) . . ?
Gd2 O6 Gd1 103.00(15) 3 . ?
Gd2 O6 Gd2 101.27(14) . 3 ?
Gd2 O4 Gd2 97.77(15) . 4 ?
C8 O4 Gd2 129.1(4) . . ?
C8 O4 Gd2 132.1(4) . 4 ?
Gd2 O2 H2A 110.1 . . ?
Gd2 O2 H2B 110.5 . . ?
H2A O2 H2B 103.5 . . ?
Gd2 O1 H1A 120.0 . . ?
Gd2 O1 H1B 120.0 . . ?
H1A O1 H1B 120.0 . . ?
Gd2 O3 H3A 129.1 . . ?
Gd2 O3 H3B 127.6 . . ?
H3A O3 H3B 103.3 . . ?
O4 C8 C9 122.9(6) . . ?
O4 C8 C7 120.0(7) . . ?
C9 C8 C7 117.1(6) . . ?
C8 C9 S1 120.6(5) . 3 ?
C8 C9 C10 120.7(8) . . ?
C10 C9 S1 118.6(7) . 3 ?
C8 C7 S1 120.8(5) . . ?
C8 C7 C6 119.6(8) . . ?
C6 C7 S1 119.6(6) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C5 122.6(9) . . ?
C5 C10 H10 118.7 . . ?
C7 C6 H6 118.1 . . ?
C5 C6 C7 123.8(8) . . ?
C5 C6 H6 118.1 . . ?
C10 C5 C4 123.9(10) . . ?
C6 C5 C10 115.8(7) . . ?
C6 C5 C4 120.3(10) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C11 H11A 109.5 . . ?
O7 C11 H11B 109.5 . . ?
O7 C11 H11C 109.5 . . ?
C1 C4 C5 111.4(12) . . ?
C1 C4 C3 107.9(15) . . ?
C1 C4 C2 103.7(14) . . ?
C3 C4 C5 109.9(12) . . ?
C3 C4 C2 114.8(15) . . ?
C2 C4 C5 109.1(13) . . ?
C4 C1 H1C 110.8 . . ?
C4 C1 H1D 110.8 . . ?
C4 C1 H1E 106.8 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C11 O7 H7 109.5 . . ?
C11 O7 H7 109.481(5) . 3 ?
C11 O7 H7 109.481(5) . 4 ?
C11 O7 H7 109.481(3) . 2 ?
H7 O7 H7 83.6 . 3 ?
H7 O7 H7 141.0 . 2 ?
H7 O7 H7 83.6 2 4 ?
H7 O7 H7 141.0 3 4 ?
H7 O7 H7 83.6 2 3 ?
H7 O7 H7 83.6 . 4 ?
C4 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
C4 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C4 C2 H2D 109.5 . . ?
C4 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd2 S1 C7 C8 -7.8(7) 4 . . . ?
Gd2 S1 C7 C6 168.4(7) 4 . . . ?
Gd2 O4 C8 C9 -172.0(5) 4 . . . ?
Gd2 O4 C8 C9 -6.4(10) . . . . ?
Gd2 O4 C8 C7 5.0(10) 4 . . . ?
Gd2 O4 C8 C7 170.6(5) . . . . ?
S1 C9 C10 C5 174.4(9) 3 . . . ?
S1 C7 C6 C5 -176.6(10) . . . . ?
O4 C8 C9 S1 -3.3(11) . . . 3 ?
O4 C8 C9 C10 173.4(8) . . . . ?
O4 C8 C7 S1 4.0(10) . . . . ?
O4 C8 C7 C6 -172.2(8) . . . . ?
C8 C9 C10 C5 -2.4(15) . . . . ?
C8 C7 C6 C5 -0.4(16) . . . . ?
C9 S1 C7 C8 93.3(7) 4 . . . ?
C9 S1 C7 C6 -90.6(8) 4 . . . ?
C9 C8 C7 S1 -178.8(6) . . . . ?
C9 C8 C7 C6 5.0(12) . . . . ?
C9 C10 C5 C6 6.9(18) . . . . ?
C9 C10 C5 C4 -172.0(13) . . . . ?
C7 C8 C9 S1 179.7(6) . . . 3 ?
C7 C8 C9 C10 -3.6(12) . . . . ?
C7 C6 C5 C10 -5.4(19) . . . . ?
C7 C6 C5 C4 173.4(13) . . . . ?
C10 C5 C4 C1 -132.4(15) . . . . ?
C10 C5 C4 C3 -13(2) . . . . ?
C10 C5 C4 C2 113.7(16) . . . . ?
C6 C5 C4 C1 49(2) . . . . ?
C6 C5 C4 C3 168.3(15) . . . . ?
C6 C5 C4 C2 -65.1(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were 
found in a volume of 2872Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.36[C3H7NO] per Asymmetric Unit 
which account for 269 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.475 -0.855 0.250 1435.7 134.0 '3.36 DMF'
2 -0.502 -0.844 0.750 1435.7 135.7 '3.36 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eee
_database_code_depnum_ccdc_archive 'CCDC 2189244'
loop_
_audit_author_name
_audit_author_address
'Zi-Xiu Zixiu'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H136 Dy9 O42 S8, 0.5(C4 H12 O4), 2.4[C3H7NO]'
_chemical_formula_sum            'C82 H142 Dy9 O44 S8'
_chemical_formula_weight         3550.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   13.2526(4)
_cell_length_b                   13.2526(4)
_cell_length_c                   46.0114(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8081.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    4.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            322222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4021
_reflns_number_total             4681
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+65.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H11A(0.25) H11B(0.25) H11C(0.25)
3.a Riding coordinates:
 C4(H4C,H4D,H4E), C11(H11A,H11B,H11C)
3.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.750000 0.750000 0.750000 0.03275(18) Uani 1 8 d S T P . .
Dy2 Dy 0.57117(2) 0.81805(3) 0.69071(2) 0.04037(13) Uani 1 1 d . . . . .
S1 S 0.47279(16) 0.85087(17) 0.63379(4) 0.0558(5) Uani 1 1 d . . . . .
O2 O 0.4966(7) 0.9827(6) 0.68971(17) 0.111(3) Uani 1 1 d . . . . .
H2A H 0.419788 1.005562 0.695167 0.166 Uiso 1 1 d R U . . .
H2B H 0.532123 1.053615 0.683631 0.166 Uiso 1 1 d R U . . .
O3 O 0.4089(5) 0.7405(9) 0.69110(17) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.391078 0.664813 0.696222 0.166 Uiso 1 1 d R U . . .
H3B H 0.338052 0.772214 0.685822 0.166 Uiso 1 1 d R U . . .
O4 O 0.4667(4) 0.8644(5) 0.73379(11) 0.0655(16) Uani 1 1 d . . . . .
H4A H 0.491192 0.835301 0.749480 0.098 Uiso 1 1 d R U . . .
H4B H 0.405742 0.838730 0.732070 0.098 Uiso 1 1 d R U . . .
O5 O 0.6083(3) 0.6870(3) 0.72214(9) 0.0380(9) Uani 1 1 d . . . . .
O6 O 0.750000 0.750000 0.68760(17) 0.0361(18) Uani 1 4 d S T P . .
O7 O 0.6795(4) 0.9046(4) 0.65799(11) 0.0476(12) Uani 1 1 d . . . . .
C1 C 0.4914(14) 1.0725(15) 0.5377(3) 0.189(10) Uani 1 1 d . . . . .
H1A H 0.491958 0.998652 0.536850 0.284 Uiso 1 1 calc R U . . .
H1B H 0.485317 1.099824 0.517958 0.284 Uiso 1 1 calc R U . . .
H1C H 0.433964 1.095180 0.549409 0.284 Uiso 1 1 calc R U . . .
C2 C 0.5878(15) 1.2218(15) 0.5597(4) 0.183(10) Uani 1 1 d . . . . .
H2C H 0.524849 1.238146 0.569887 0.275 Uiso 1 1 calc R U . . .
H2D H 0.593377 1.263428 0.542190 0.275 Uiso 1 1 calc R U . . .
H2E H 0.645220 1.235466 0.572553 0.275 Uiso 1 1 calc R U . . .
C3 C 0.5875(12) 1.1092(16) 0.5512(3) 0.141(7) Uani 1 1 d . . . . .
C4 C 0.6693(12) 1.1034(17) 0.5291(3) 0.169(9) Uani 1 1 d . . . . .
H4C H 0.734617 1.120173 0.537815 0.254 Uiso 1 1 d R U . . .
H4D H 0.655117 1.150203 0.513105 0.254 Uiso 1 1 d R U . . .
H4E H 0.671137 1.034223 0.521615 0.254 Uiso 1 1 d R U . . .
C5 C 0.6137(9) 1.0470(10) 0.5786(2) 0.095(4) Uani 1 1 d . . . . .
C6 C 0.7053(9) 1.0547(8) 0.5916(2) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.755107 1.095894 0.582666 0.097 Uiso 1 1 calc R U . . .
C7 C 0.7304(7) 1.0047(6) 0.61764(16) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.6586(6) 0.9438(6) 0.63205(15) 0.0529(18) Uani 1 1 d . . . . .
C9 C 0.5671(7) 0.9283(7) 0.61775(15) 0.0577(19) Uani 1 1 d . . . . .
C10 C 0.5467(8) 0.9786(8) 0.59144(17) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.484373 0.965471 0.581952 0.092 Uiso 1 1 calc R U . . .
O1 O 0.750000 0.750000 0.5440(5) 0.229(15) Uani 1 4 d S T P . .
C11 C 0.750000 0.750000 0.5783(6) 0.130(11) Uani 1 4 d S T P . .
H11A H 0.750840 0.680290 0.585410 0.195 Uiso 0.25 1 d R U P A -1
H11B H 0.809950 0.785590 0.585410 0.195 Uiso 0.25 1 d R U P A -1
H11C H 0.689200 0.784120 0.585410 0.195 Uiso 0.25 1 d R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.7244(3) 5_656 ?
Dy1 Dy2 3.7244(3) 3_655 ?
Dy1 O5 2.422(4) 7_556 ?
Dy1 O5 2.422(4) 3_655 ?
Dy1 O5 2.422(5) 2_665 ?
Dy1 O5 2.422(4) 4_565 ?
Dy1 O5 2.422(4) 5_656 ?
Dy1 O5 2.422(4) 6_566 ?
Dy1 O5 2.422(4) . ?
Dy1 O5 2.422(5) 8_666 ?
Dy1 O6 2.871(8) . ?
Dy1 O6 2.871(8) 5_656 ?
Dy2 Dy2 3.5860(5) 4_565 ?
Dy2 Dy2 3.5861(5) 3_655 ?
Dy2 S1 2.9580(18) . ?
Dy2 O2 2.396(7) . ?
Dy2 O3 2.383(7) . ?
Dy2 O4 2.495(5) . ?
Dy2 O5 2.324(4) 4_565 ?
Dy2 O5 2.312(4) . ?
Dy2 O6 2.5398(6) . ?
Dy2 O7 2.375(5) . ?
Dy2 O7 2.396(5) 3_655 ?
S1 C7 1.786(9) 3_655 ?
S1 C9 1.777(10) . ?
O2 H2A 1.0913 . ?
O2 H2B 1.0878 . ?
O3 H3A 1.0577 . ?
O3 H3B 1.0570 . ?
O4 H4A 0.8808 . ?
O4 H4B 0.8800 . ?
O7 C8 1.331(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.50(2) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 C3 1.54(3) . ?
C3 C4 1.49(2) . ?
C3 C5 1.547(13) . ?
C4 H4C 0.9801 . ?
C4 H4D 0.9798 . ?
C4 H4E 0.9798 . ?
C5 C6 1.357(15) . ?
C5 C10 1.400(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(11) . ?
C7 C8 1.413(11) . ?
C8 C9 1.395(11) . ?
C9 C10 1.408(10) . ?
C10 H10 0.9500 . ?
O1 C11 1.58(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy2 Dy1 Dy2 147.629(10) 3_655 5_656 ?
O5 Dy1 Dy2 110.86(10) 3_655 5_656 ?
O5 Dy1 Dy2 110.86(10) 5_656 3_655 ?
O5 Dy1 Dy2 114.78(11) 4_565 5_656 ?
O5 Dy1 Dy2 79.10(11) 2_665 5_656 ?
O5 Dy1 Dy2 91.28(11) 4_565 3_655 ?
O5 Dy1 Dy2 79.10(11) 7_556 3_655 ?
O5 Dy1 Dy2 37.10(10) 5_656 5_656 ?
O5 Dy1 Dy2 91.11(10) 7_556 5_656 ?
O5 Dy1 Dy2 114.78(11) 6_566 3_655 ?
O5 Dy1 Dy2 37.38(11) . 3_655 ?
O5 Dy1 Dy2 91.28(11) 6_566 5_656 ?
O5 Dy1 Dy2 91.11(10) 2_665 3_655 ?
O5 Dy1 Dy2 164.68(11) . 5_656 ?
O5 Dy1 Dy2 164.68(11) 8_666 3_655 ?
O5 Dy1 Dy2 37.38(11) 8_666 5_656 ?
O5 Dy1 Dy2 37.10(10) 3_655 3_655 ?
O5 Dy1 O5 78.3(2) 3_655 7_556 ?
O5 Dy1 O5 75.3(2) 6_566 4_565 ?
O5 Dy1 O5 116.1(2) 3_655 4_565 ?
O5 Dy1 O5 139.7(2) 7_556 4_565 ?
O5 Dy1 O5 73.73(10) 7_556 6_566 ?
O5 Dy1 O5 144.5(2) 5_656 4_565 ?
O5 Dy1 O5 78.3(2) . 6_566 ?
O5 Dy1 O5 75.3(2) 8_666 2_665 ?
O5 Dy1 O5 116.1(2) . 2_665 ?
O5 Dy1 O5 78.3(2) 5_656 2_665 ?
O5 Dy1 O5 73.73(10) 3_655 2_665 ?
O5 Dy1 O5 144.5(2) 7_556 2_665 ?
O5 Dy1 O5 73.73(10) 5_656 7_556 ?
O5 Dy1 O5 139.7(2) 2_665 6_566 ?
O5 Dy1 O5 73.73(10) . 4_565 ?
O5 Dy1 O5 144.5(2) 3_655 6_566 ?
O5 Dy1 O5 73.73(10) . 3_655 ?
O5 Dy1 O5 139.7(2) . 5_656 ?
O5 Dy1 O5 116.1(2) 5_656 6_566 ?
O5 Dy1 O5 73.73(10) 8_666 5_656 ?
O5 Dy1 O5 73.73(10) 2_665 4_565 ?
O5 Dy1 O5 144.5(2) . 8_666 ?
O5 Dy1 O5 139.7(2) 8_666 3_655 ?
O5 Dy1 O5 73.73(10) 8_666 6_566 ?
O5 Dy1 O5 75.3(2) . 7_556 ?
O5 Dy1 O5 75.3(2) 5_656 3_655 ?
O5 Dy1 O5 78.3(2) 8_666 4_565 ?
O5 Dy1 O5 116.1(2) 8_666 7_556 ?
O5 Dy1 O6 58.05(11) . . ?
O5 Dy1 O6 58.04(11) 2_665 . ?
O5 Dy1 O6 121.96(11) 8_666 . ?
O5 Dy1 O6 121.96(11) 3_655 5_656 ?
O5 Dy1 O6 121.96(11) 2_665 5_656 ?
O5 Dy1 O6 58.04(11) 3_655 . ?
O5 Dy1 O6 58.04(11) 5_656 5_656 ?
O5 Dy1 O6 121.96(11) 7_556 . ?
O5 Dy1 O6 58.04(11) 4_565 . ?
O5 Dy1 O6 121.96(11) 5_656 . ?
O5 Dy1 O6 58.04(11) 8_666 5_656 ?
O5 Dy1 O6 121.96(11) 6_566 . ?
O5 Dy1 O6 58.04(11) 7_556 5_656 ?
O5 Dy1 O6 121.95(11) . 5_656 ?
O5 Dy1 O6 58.04(11) 6_566 5_656 ?
O5 Dy1 O6 121.96(11) 4_565 5_656 ?
O6 Dy1 Dy2 42.909(5) . 3_655 ?
O6 Dy1 Dy2 137.091(5) 5_656 3_655 ?
O6 Dy1 Dy2 42.909(5) 5_656 5_656 ?
O6 Dy1 Dy2 137.091(5) . 5_656 ?
O6 Dy1 O6 180.0 . 5_656 ?
Dy2 Dy2 Dy1 61.221(3) 3_655 . ?
Dy2 Dy2 Dy1 61.221(3) 4_565 . ?
Dy2 Dy2 Dy2 90.0 4_565 3_655 ?
S1 Dy2 Dy1 164.72(4) . . ?
S1 Dy2 Dy2 108.34(5) . 3_655 ?
S1 Dy2 Dy2 110.00(4) . 4_565 ?
O2 Dy2 Dy1 119.81(17) . . ?
O2 Dy2 Dy2 90.2(3) . 4_565 ?
O2 Dy2 Dy2 178.88(18) . 3_655 ?
O2 Dy2 S1 70.56(17) . . ?
O2 Dy2 O4 64.0(3) . . ?
O2 Dy2 O6 135.0(3) . . ?
O2 Dy2 O7 137.8(2) . 3_655 ?
O3 Dy2 Dy1 117.67(18) . . ?
O3 Dy2 Dy2 178.6(2) . 4_565 ?
O3 Dy2 Dy2 88.6(3) . 3_655 ?
O3 Dy2 S1 70.87(17) . . ?
O3 Dy2 O2 91.2(4) . . ?
O3 Dy2 O4 66.4(3) . . ?
O3 Dy2 O6 133.6(3) . . ?
O3 Dy2 O7 78.2(3) . 3_655 ?
O4 Dy2 Dy1 80.27(13) . . ?
O4 Dy2 Dy2 113.92(15) . 4_565 ?
O4 Dy2 Dy2 116.88(15) . 3_655 ?
O4 Dy2 S1 115.00(14) . . ?
O4 Dy2 O6 130.6(2) . . ?
O5 Dy2 Dy1 39.18(11) . . ?
O5 Dy2 Dy1 39.26(11) 4_565 . ?
O5 Dy2 Dy2 96.51(12) . 4_565 ?
O5 Dy2 Dy2 39.46(11) . 3_655 ?
O5 Dy2 Dy2 96.48(11) 4_565 3_655 ?
O5 Dy2 Dy2 39.22(10) 4_565 4_565 ?
O5 Dy2 S1 139.28(12) . . ?
O5 Dy2 S1 141.29(12) 4_565 . ?
O5 Dy2 O2 141.6(2) . . ?
O5 Dy2 O2 84.4(2) 4_565 . ?
O5 Dy2 O3 82.2(2) . . ?
O5 Dy2 O3 140.6(2) 4_565 . ?
O5 Dy2 O4 78.83(19) . . ?
O5 Dy2 O4 76.64(18) 4_565 . ?
O5 Dy2 O5 77.6(2) . 4_565 ?
O5 Dy2 O6 64.54(17) . . ?
O5 Dy2 O6 64.39(17) 4_565 . ?
O5 Dy2 O7 129.06(17) . . ?
O5 Dy2 O7 78.00(17) 4_565 . ?
O5 Dy2 O7 128.62(17) 4_565 3_655 ?
O5 Dy2 O7 77.82(17) . 3_655 ?
O6 Dy2 Dy1 50.32(17) . . ?
O6 Dy2 Dy2 45.092(10) . 4_565 ?
O6 Dy2 Dy2 45.091(11) . 3_655 ?
O6 Dy2 S1 114.43(18) . . ?
O7 Dy2 Dy1 100.91(12) 3_655 . ?
O7 Dy2 Dy1 101.32(12) . . ?
O7 Dy2 Dy2 41.49(12) . 4_565 ?
O7 Dy2 Dy2 41.06(11) 3_655 3_655 ?
O7 Dy2 Dy2 101.12(13) . 3_655 ?
O7 Dy2 Dy2 101.02(13) 3_655 4_565 ?
O7 Dy2 S1 67.39(12) 3_655 . ?
O7 Dy2 S1 68.55(13) . . ?
O7 Dy2 O2 78.3(3) . . ?
O7 Dy2 O3 139.3(2) . . ?
O7 Dy2 O4 139.7(2) 3_655 . ?
O7 Dy2 O4 136.1(2) . . ?
O7 Dy2 O6 64.63(17) . . ?
O7 Dy2 O6 64.35(17) 3_655 . ?
O7 Dy2 O7 83.7(3) . 3_655 ?
C7 S1 Dy2 99.4(2) 3_655 . ?
C9 S1 Dy2 98.2(2) . . ?
C9 S1 C7 103.1(4) . 3_655 ?
Dy2 O2 H2A 129.3 . . ?
Dy2 O2 H2B 127.8 . . ?
H2A O2 H2B 102.9 . . ?
Dy2 O3 H3A 127.8 . . ?
Dy2 O3 H3B 129.0 . . ?
H3A O3 H3B 103.3 . . ?
Dy2 O4 H4A 109.8 . . ?
Dy2 O4 H4B 110.0 . . ?
H4A O4 H4B 104.0 . . ?
Dy2 O5 Dy1 103.72(17) . . ?
Dy2 O5 Dy1 103.36(17) 3_655 . ?
Dy2 O5 Dy2 101.33(17) . 3_655 ?
Dy2 O6 Dy1 86.77(17) . . ?
Dy2 O6 Dy1 86.77(17) 4_565 . ?
Dy2 O6 Dy1 86.77(17) 3_655 . ?
Dy2 O6 Dy1 86.77(17) 2_665 . ?
Dy2 O6 Dy2 89.82(2) . 3_655 ?
Dy2 O6 Dy2 89.82(2) 4_565 2_665 ?
Dy2 O6 Dy2 89.82(2) 3_655 2_665 ?
Dy2 O6 Dy2 173.5(3) 4_565 3_655 ?
Dy2 O6 Dy2 173.5(3) . 2_665 ?
Dy2 O6 Dy2 89.82(2) . 4_565 ?
Dy2 O7 Dy2 97.46(17) . 4_565 ?
C8 O7 Dy2 132.1(5) . 4_565 ?
C8 O7 Dy2 129.1(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
C1 C3 C2 114.9(16) . . ?
C1 C3 C5 110.8(12) . . ?
C2 C3 C5 107.8(14) . . ?
C4 C3 C1 108.7(16) . . ?
C4 C3 C2 102.9(15) . . ?
C4 C3 C5 111.5(13) . . ?
C3 C4 H4C 110.6 . . ?
C3 C4 H4D 109.9 . . ?
C3 C4 H4E 107.8 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C6 C5 C3 121.3(11) . . ?
C6 C5 C10 115.5(8) . . ?
C10 C5 C3 123.2(10) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(9) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 S1 119.1(7) . 4_565 ?
C6 C7 C8 120.6(8) . . ?
C8 C7 S1 120.2(6) . 4_565 ?
O7 C8 C7 120.2(7) . . ?
O7 C8 C9 123.2(7) . . ?
C9 C8 C7 116.6(7) . . ?
C8 C9 S1 120.0(5) . . ?
C8 C9 C10 120.2(9) . . ?
C10 C9 S1 119.7(7) . . ?
C5 C10 C9 123.2(9) . . ?
C5 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 S1 C9 C8 7.0(7) . . . . ?
Dy2 S1 C9 C10 -169.3(7) . . . . ?
Dy2 O7 C8 C7 7.4(12) 4_565 . . . ?
Dy2 O7 C8 C7 171.2(6) . . . . ?
Dy2 O7 C8 C9 -8.5(12) . . . . ?
Dy2 O7 C8 C9 -172.4(6) 4_565 . . . ?
S1 C7 C8 O7 1.4(12) 4_565 . . . ?
S1 C7 C8 C9 -178.8(6) 4_565 . . . ?
S1 C9 C10 C5 174.9(10) . . . . ?
O7 C8 C9 S1 -1.4(12) . . . . ?
O7 C8 C9 C10 174.9(8) . . . . ?
C1 C3 C5 C6 168.7(16) . . . . ?
C1 C3 C5 C10 -10(2) . . . . ?
C2 C3 C5 C6 -65(2) . . . . ?
C2 C3 C5 C10 116.2(16) . . . . ?
C3 C5 C6 C7 175.7(14) . . . . ?
C3 C5 C10 C9 -174.5(14) . . . . ?
C4 C3 C5 C6 47(2) . . . . ?
C4 C3 C5 C10 -131.6(16) . . . . ?
C5 C6 C7 S1 -176.1(11) . . . 4_565 ?
C5 C6 C7 C8 -1.0(18) . . . . ?
C6 C5 C10 C9 6.4(19) . . . . ?
C6 C7 C8 O7 -173.6(9) . . . . ?
C6 C7 C8 C9 6.1(14) . . . . ?
C7 S1 C9 C8 -94.7(7) 3_655 . . . ?
C7 S1 C9 C10 89.0(8) 3_655 . . . ?
C7 C8 C9 S1 178.8(6) . . . . ?
C7 C8 C9 C10 -4.9(13) . . . . ?
C8 C9 C10 C5 -1.4(16) . . . . ?
C10 C5 C6 C7 -5(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 3020Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.36[CH3OH] per Asymmetric Unit 
which account for 193 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.685 -0.709 0.250 1510.1 96.9 '2.4 DMF'
2 0.635 -0.845 0.750 1510.1 95.3 '2.4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
